Molecule SMILES: CC12CC(O)C1N1CC21
Rotational constants A, B, C (GHz): 2.46676, 1.79393, 1.31732
Dipole moment mu (Debye): 2.9167
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1034.6801
Zero-point vibrational energy (Hartree): 0.170973
Internal energy at 0 K (Hartree): -403.071653
Internal energy at 298.15 K (Hartree): -403.063498
Enthalpy at 298.15 K (Hartree): -403.062554
Free energy at 298.15 K (Hartree): -403.10363
Heat capacity at 298.15 K (cal/mol K): 32.908
Atomization energy at 0 K (kcal/mol): -1878.0127002541
Atomization energy at 298.15 K (kcal/mol): -1890.670811802
Atomization enthalpy at 298.15 K (kcal/mol): -1901.932715825
Atomization free energy at 298.15 K (kcal/mol): -1741.830069565