Molecule SMILES: CCC1=CC2NC2C1O
Rotational constants A, B, C (GHz): 3.03451, 1.28021, 1.04155
Dipole moment mu (Debye): 2.2179
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1216.1244
Zero-point vibrational energy (Hartree): 0.172117
Internal energy at 0 K (Hartree): -403.13245
Internal energy at 298.15 K (Hartree): -403.12387
Enthalpy at 298.15 K (Hartree): -403.122926
Free energy at 298.15 K (Hartree): -403.165826
Heat capacity at 298.15 K (cal/mol K): 33.11
Atomization energy at 0 K (kcal/mol): -1916.163364927
Atomization energy at 298.15 K (kcal/mol): -1928.5547851501
Atomization enthalpy at 298.15 K (kcal/mol): -1939.816689173
Atomization free energy at 298.15 K (kcal/mol): -1780.858619329