Molecule SMILES: C1NC11C=CC2CC1O2
Rotational constants A, B, C (GHz): 3.25747, 1.61317, 1.40927
Dipole moment mu (Debye): 1.0502
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 968.8015
Zero-point vibrational energy (Hartree): 0.150191
Internal energy at 0 K (Hartree): -401.900378
Internal energy at 298.15 K (Hartree): -401.893563
Enthalpy at 298.15 K (Hartree): -401.892619
Free energy at 298.15 K (Hartree): -401.931316
Heat capacity at 298.15 K (cal/mol K): 28.325
Atomization energy at 0 K (kcal/mol): -1770.878716193
Atomization energy at 298.15 K (kcal/mol): -1782.600584313
Atomization enthalpy at 298.15 K (kcal/mol): -1792.676496326
Atomization free energy at 298.15 K (kcal/mol): -1647.415065425