Molecule SMILES: CC1=CCN=C(OC1)C
Rotational constants A, B, C (GHz): 2.91892, 1.28472, 0.99157
Dipole moment mu (Debye): 1.9412
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1262.4532
Zero-point vibrational energy (Hartree): 0.170571
Internal energy at 0 K (Hartree): -403.163709
Internal energy at 298.15 K (Hartree): -403.154517
Enthalpy at 298.15 K (Hartree): -403.153573
Free energy at 298.15 K (Hartree): -403.197653
Heat capacity at 298.15 K (cal/mol K): 34.122
Atomization energy at 0 K (kcal/mol): -1935.778668758
Atomization energy at 298.15 K (kcal/mol): -1947.7860534731
Atomization enthalpy at 298.15 K (kcal/mol): -1959.047957496
Atomization free energy at 298.15 K (kcal/mol): -1800.830348272