Molecule SMILES: O=CC12CC1C1CN2C1
Rotational constants A, B, C (GHz): 3.54694, 1.50165, 1.33637
Dipole moment mu (Debye): 3.4067
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 988.2681
Zero-point vibrational energy (Hartree): 0.149547
Internal energy at 0 K (Hartree): -401.889833
Internal energy at 298.15 K (Hartree): -401.882919
Enthalpy at 298.15 K (Hartree): -401.881975
Free energy at 298.15 K (Hartree): -401.921034
Heat capacity at 298.15 K (cal/mol K): 28.21
Atomization energy at 0 K (kcal/mol): -1764.2616337881
Atomization energy at 298.15 K (kcal/mol): -1775.9213785171
Atomization enthalpy at 298.15 K (kcal/mol): -1785.99729053
Atomization free energy at 298.15 K (kcal/mol): -1640.963017887