Molecule SMILES: CCN1C2C=CC1C2O
Rotational constants A, B, C (GHz): 2.46629, 1.52791, 1.18576
Dipole moment mu (Debye): 2.0871
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1131.617
Zero-point vibrational energy (Hartree): 0.170309
Internal energy at 0 K (Hartree): -403.078859
Internal energy at 298.15 K (Hartree): -403.070334
Enthalpy at 298.15 K (Hartree): -403.06939
Free energy at 298.15 K (Hartree): -403.111789
Heat capacity at 298.15 K (cal/mol K): 33.537
Atomization energy at 0 K (kcal/mol): -1882.5345301081
Atomization energy at 298.15 K (kcal/mol): -1894.9604633261
Atomization enthalpy at 298.15 K (kcal/mol): -1906.222367349
Atomization free energy at 298.15 K (kcal/mol): -1746.949915496