Molecule SMILES: C1NC1C1CC=CCO1
Rotational constants A, B, C (GHz): 3.79531, 1.11651, 0.95019
Dipole moment mu (Debye): 0.6935
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1272.7554
Zero-point vibrational energy (Hartree): 0.172805
Internal energy at 0 K (Hartree): -403.12109
Internal energy at 298.15 K (Hartree): -403.112916
Enthalpy at 298.15 K (Hartree): -403.111971
Free energy at 298.15 K (Hartree): -403.154544
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1909.034862687
Atomization energy at 298.15 K (kcal/mol): -1921.681051564
Atomization enthalpy at 298.15 K (kcal/mol): -1932.942328078
Atomization free energy at 298.15 K (kcal/mol): -1773.779062791