Molecule SMILES: C1NC1C1=COC=C1
Rotational constants A, B, C (GHz): 6.06541, 1.38793, 1.21861
Dipole moment mu (Debye): 2.103
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 967.7657
Zero-point vibrational energy (Hartree): 0.12109
Internal energy at 0 K (Hartree): -362.656657
Internal energy at 298.15 K (Hartree): -362.65005
Enthalpy at 298.15 K (Hartree): -362.649106
Free energy at 298.15 K (Hartree): -362.687948
Heat capacity at 298.15 K (cal/mol K): 24.862
Atomization energy at 0 K (kcal/mol): -1522.132266066
Atomization energy at 298.15 K (kcal/mol): -1531.3183703171
Atomization enthalpy at 298.15 K (kcal/mol): -1539.615921824
Atomization free energy at 298.15 K (kcal/mol): -1421.388206152