Molecule SMILES: CC1C2NC2C1O
Rotational constants A, B, C (GHz): 3.47367, 3.1567, 2.21603
Dipole moment mu (Debye): 2.6337
Isotropic polarizability alpha (Bohr^3): 59.7
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 659.7437
Zero-point vibrational energy (Hartree): 0.137687
Internal energy at 0 K (Hartree): -325.73039
Internal energy at 298.15 K (Hartree): -325.723759
Enthalpy at 298.15 K (Hartree): -325.722815
Free energy at 298.15 K (Hartree): -325.7606
Heat capacity at 298.15 K (cal/mol K): 25.561
Atomization energy at 0 K (kcal/mol): -1471.905818197
Atomization energy at 298.15 K (kcal/mol): -1481.964787467
Atomization enthalpy at 298.15 K (kcal/mol): -1490.855962488
Atomization free energy at 298.15 K (kcal/mol): -1366.239577687