Molecule SMILES: CC12CC(O)C1(CO)N2
Rotational constants A, B, C (GHz): 2.03555, 1.54189, 1.08856
Dipole moment mu (Debye): 2.2518
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1191.1621
Zero-point vibrational energy (Hartree): 0.16933
Internal energy at 0 K (Hartree): -440.235244
Internal energy at 298.15 K (Hartree): -440.225498
Enthalpy at 298.15 K (Hartree): -440.224554
Free energy at 298.15 K (Hartree): -440.270187
Heat capacity at 298.15 K (cal/mol K): 36.155
Atomization energy at 0 K (kcal/mol): -1843.9916723101
Atomization energy at 298.15 K (kcal/mol): -1855.6507895301
Atomization enthalpy at 298.15 K (kcal/mol): -1866.9126935531
Atomization free energy at 298.15 K (kcal/mol): -1709.4142096431