Molecule SMILES: CN1C2C=CC1C21CO1
Rotational constants A, B, C (GHz): 2.36669, 2.0398, 1.40191
Dipole moment mu (Debye): 1.4618
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 968.6053
Zero-point vibrational energy (Hartree): 0.147232
Internal energy at 0 K (Hartree): -401.855961
Internal energy at 298.15 K (Hartree): -401.848461
Enthalpy at 298.15 K (Hartree): -401.847516
Free energy at 298.15 K (Hartree): -401.887422
Heat capacity at 298.15 K (cal/mol K): 30.249
Atomization energy at 0 K (kcal/mol): -1743.00664894
Atomization energy at 298.15 K (kcal/mol): -1754.298673395
Atomization enthalpy at 298.15 K (kcal/mol): -1764.373957899
Atomization free energy at 298.15 K (kcal/mol): -1619.8711853791