Molecule SMILES: OC1C2CCC1C1NC21
Rotational constants A, B, C (GHz): 2.76668, 1.72126, 1.57941
Dipole moment mu (Debye): 1.5844
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 951.6403
Zero-point vibrational energy (Hartree): 0.175115
Internal energy at 0 K (Hartree): -403.131638
Internal energy at 298.15 K (Hartree): -403.1246
Enthalpy at 298.15 K (Hartree): -403.123656
Free energy at 298.15 K (Hartree): -403.162496
Heat capacity at 298.15 K (cal/mol K): 29.936
Atomization energy at 0 K (kcal/mol): -1915.6538276191
Atomization energy at 298.15 K (kcal/mol): -1929.01286672
Atomization enthalpy at 298.15 K (kcal/mol): -1940.274770743
Atomization free energy at 298.15 K (kcal/mol): -1778.769014359