Molecule SMILES: O=CC1=CCC2NC2C1
Rotational constants A, B, C (GHz): 3.49637, 1.2068, 0.98053
Dipole moment mu (Debye): 4.1745
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1198.955
Zero-point vibrational energy (Hartree): 0.149464
Internal energy at 0 K (Hartree): -401.958265
Internal energy at 298.15 K (Hartree): -401.95057
Enthalpy at 298.15 K (Hartree): -401.949626
Free energy at 298.15 K (Hartree): -401.990745
Heat capacity at 298.15 K (cal/mol K): 29.612
Atomization energy at 0 K (kcal/mol): -1807.203329676
Atomization energy at 298.15 K (kcal/mol): -1818.3729898761
Atomization enthalpy at 298.15 K (kcal/mol): -1828.448901889
Atomization free energy at 298.15 K (kcal/mol): -1684.707297786