Molecule SMILES: CC1C=CC2NC2C1O
Rotational constants A, B, C (GHz): 2.24762, 1.80647, 1.29945
Dipole moment mu (Debye): 1.7246
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1050.8931
Zero-point vibrational energy (Hartree): 0.172956
Internal energy at 0 K (Hartree): -403.132614
Internal energy at 298.15 K (Hartree): -403.124398
Enthalpy at 298.15 K (Hartree): -403.123454
Free energy at 298.15 K (Hartree): -403.164949
Heat capacity at 298.15 K (cal/mol K): 32.85
Atomization energy at 0 K (kcal/mol): -1916.266276403
Atomization energy at 298.15 K (kcal/mol): -1928.886109902
Atomization enthalpy at 298.15 K (kcal/mol): -1940.148013925
Atomization free energy at 298.15 K (kcal/mol): -1780.308293936