Molecule SMILES: O=CC1NC11CC=CC1
Rotational constants A, B, C (GHz): 3.71369, 1.03435, 0.95777
Dipole moment mu (Debye): 3.3483
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1262.0017
Zero-point vibrational energy (Hartree): 0.147719
Internal energy at 0 K (Hartree): -401.94322
Internal energy at 298.15 K (Hartree): -401.935116
Enthalpy at 298.15 K (Hartree): -401.934171
Free energy at 298.15 K (Hartree): -401.976481
Heat capacity at 298.15 K (cal/mol K): 30.591
Atomization energy at 0 K (kcal/mol): -1797.762456771
Atomization energy at 298.15 K (kcal/mol): -1808.67546579
Atomization enthalpy at 298.15 K (kcal/mol): -1818.750750294
Atomization free energy at 298.15 K (kcal/mol): -1675.75650941