Molecule SMILES: CC1NC1C1CO1
Rotational constants A, B, C (GHz): 5.65801, 1.70571, 1.46835
Dipole moment mu (Debye): 2.6024
Isotropic polarizability alpha (Bohr^3): 61.29
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 851.6809
Zero-point vibrational energy (Hartree): 0.13652
Internal energy at 0 K (Hartree): -325.725069
Internal energy at 298.15 K (Hartree): -325.717869
Enthalpy at 298.15 K (Hartree): -325.716925
Free energy at 298.15 K (Hartree): -325.756657
Heat capacity at 298.15 K (cal/mol K): 26.014
Atomization energy at 0 K (kcal/mol): -1468.566842808
Atomization energy at 298.15 K (kcal/mol): -1478.268759457
Atomization enthalpy at 298.15 K (kcal/mol): -1487.159934478
Atomization free energy at 298.15 K (kcal/mol): -1363.7653097