Molecule SMILES: COC1CC2NC2C1
Rotational constants A, B, C (GHz): 5.00362, 1.3647, 1.20687
Dipole moment mu (Debye): 2.3161
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1044.3666
Zero-point vibrational energy (Hartree): 0.166921
Internal energy at 0 K (Hartree): -365.034526
Internal energy at 298.15 K (Hartree): -365.026863
Enthalpy at 298.15 K (Hartree): -365.025918
Free energy at 298.15 K (Hartree): -365.066919
Heat capacity at 298.15 K (cal/mol K): 28.97
Atomization energy at 0 K (kcal/mol): -1758.5632245591
Atomization energy at 298.15 K (kcal/mol): -1770.640890282
Atomization enthalpy at 298.15 K (kcal/mol): -1781.3097983
Atomization free energy at 298.15 K (kcal/mol): -1631.768756019