Molecule SMILES: CC1NC1C1OC1C
Rotational constants A, B, C (GHz): 4.37563, 1.22575, 1.05895
Dipole moment mu (Debye): 1.7503
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1169.0635
Zero-point vibrational energy (Hartree): 0.164447
Internal energy at 0 K (Hartree): -365.019944
Internal energy at 298.15 K (Hartree): -365.011241
Enthalpy at 298.15 K (Hartree): -365.010297
Free energy at 298.15 K (Hartree): -365.053804
Heat capacity at 298.15 K (cal/mol K): 31.66
Atomization energy at 0 K (kcal/mol): -1749.412888321
Atomization energy at 298.15 K (kcal/mol): -1760.837944684
Atomization enthalpy at 298.15 K (kcal/mol): -1771.507480211
Atomization free energy at 298.15 K (kcal/mol): -1623.538975484