Molecule SMILES: O=CC12CN3C1C=CC23
Rotational constants A, B, C (GHz): 3.21984, 1.55964, 1.31717
Dipole moment mu (Debye): 2.137
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 972.2913
Zero-point vibrational energy (Hartree): 0.124886
Internal energy at 0 K (Hartree): -400.665725
Internal energy at 298.15 K (Hartree): -400.658774
Enthalpy at 298.15 K (Hartree): -400.65783
Free energy at 298.15 K (Hartree): -400.69741
Heat capacity at 298.15 K (cal/mol K): 27.151
Atomization energy at 0 K (kcal/mol): -1623.97446673
Atomization energy at 298.15 K (kcal/mol): -1633.833888138
Atomization enthalpy at 298.15 K (kcal/mol): -1642.723808141
Atomization free energy at 298.15 K (kcal/mol): -1514.3505269571