Molecule SMILES: CC12CC3CC(O3)C1N2
Rotational constants A, B, C (GHz): 3.05223, 1.60819, 1.4323
Dipole moment mu (Debye): 1.5912
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1000.4543
Zero-point vibrational energy (Hartree): 0.173527
Internal energy at 0 K (Hartree): -403.113882
Internal energy at 298.15 K (Hartree): -403.106595
Enthalpy at 298.15 K (Hartree): -403.105651
Free energy at 298.15 K (Hartree): -403.145055
Heat capacity at 298.15 K (cal/mol K): 30.42
Atomization energy at 0 K (kcal/mol): -1904.5117778151
Atomization energy at 298.15 K (kcal/mol): -1917.7145671751
Atomization enthalpy at 298.15 K (kcal/mol): -1928.976471198
Atomization free energy at 298.15 K (kcal/mol): -1767.8246298901