Molecule SMILES: CC12C3CC1C(O)CN23
Rotational constants A, B, C (GHz): 2.4056, 1.74665, 1.48098
Dipole moment mu (Debye): 1.4184
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1005.3241
Zero-point vibrational energy (Hartree): 0.172045
Internal energy at 0 K (Hartree): -403.118011
Internal energy at 298.15 K (Hartree): -403.110009
Enthalpy at 298.15 K (Hartree): -403.109064
Free energy at 298.15 K (Hartree): -403.150091
Heat capacity at 298.15 K (cal/mol K): 31.994
Atomization energy at 0 K (kcal/mol): -1907.1027624761
Atomization energy at 298.15 K (kcal/mol): -1919.8568829011
Atomization enthalpy at 298.15 K (kcal/mol): -1931.118159415
Atomization free energy at 298.15 K (kcal/mol): -1770.984765214