Molecule SMILES: O=CNC12CC1OC2
Rotational constants A, B, C (GHz): 5.15521, 1.40335, 1.31329
Dipole moment mu (Debye): 3.1093
Isotropic polarizability alpha (Bohr^3): 62.38
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 932.2282
Zero-point vibrational energy (Hartree): 0.118736
Internal energy at 0 K (Hartree): -399.769027
Internal energy at 298.15 K (Hartree): -399.761794
Enthalpy at 298.15 K (Hartree): -399.760849
Free energy at 298.15 K (Hartree): -399.801116
Heat capacity at 298.15 K (cal/mol K): 26.495
Atomization energy at 0 K (kcal/mol): -1455.969599633
Atomization energy at 298.15 K (kcal/mol): -1464.762255741
Atomization enthalpy at 298.15 K (kcal/mol): -1473.059179739
Atomization free energy at 298.15 K (kcal/mol): -1355.470268229