Molecule SMILES: CC1=NC2C3CC3C2O1
Rotational constants A, B, C (GHz): 3.61564, 1.45644, 1.39711
Dipole moment mu (Debye): 1.3137
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1003.5466
Zero-point vibrational energy (Hartree): 0.149394
Internal energy at 0 K (Hartree): -401.942109
Internal energy at 298.15 K (Hartree): -401.934879
Enthalpy at 298.15 K (Hartree): -401.933935
Free energy at 298.15 K (Hartree): -401.973681
Heat capacity at 298.15 K (cal/mol K): 28.712
Atomization energy at 0 K (kcal/mol): -1797.0652942721
Atomization energy at 298.15 K (kcal/mol): -1808.5267461571
Atomization enthalpy at 298.15 K (kcal/mol): -1818.60265817
Atomization free energy at 298.15 K (kcal/mol): -1673.99948421