Molecule SMILES: OC1C2C3C1N2C31CC1
Rotational constants A, B, C (GHz): 5.44654, 1.12734, 1.11031
Dipole moment mu (Debye): 1.3859
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1135.6926
Zero-point vibrational energy (Hartree): 0.147405
Internal energy at 0 K (Hartree): -401.820651
Internal energy at 298.15 K (Hartree): -401.813248
Enthalpy at 298.15 K (Hartree): -401.812304
Free energy at 298.15 K (Hartree): -401.852175
Heat capacity at 298.15 K (cal/mol K): 29.906
Atomization energy at 0 K (kcal/mol): -1720.8493061501
Atomization energy at 298.15 K (kcal/mol): -1732.2021989781
Atomization enthalpy at 298.15 K (kcal/mol): -1742.278110991
Atomization free energy at 298.15 K (kcal/mol): -1597.7533756561