Molecule SMILES: OC12CC1C1NC1C2
Rotational constants A, B, C (GHz): 4.1982, 1.96399, 1.6665
Dipole moment mu (Debye): 0.8945
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 808.473
Zero-point vibrational energy (Hartree): 0.143968
Internal energy at 0 K (Hartree): -363.82497
Internal energy at 298.15 K (Hartree): -363.818381
Enthalpy at 298.15 K (Hartree): -363.817437
Free energy at 298.15 K (Hartree): -363.855159
Heat capacity at 298.15 K (cal/mol K): 27.276
Atomization energy at 0 K (kcal/mol): -1627.4075684691
Atomization energy at 298.15 K (kcal/mol): -1638.3820733701
Atomization enthalpy at 298.15 K (kcal/mol): -1647.865616887
Atomization free energy at 298.15 K (kcal/mol): -1512.601031865