Molecule SMILES: N=CN1CCOC1=O
Rotational constants A, B, C (GHz): 3.80522, 1.94284, 1.31519
Dipole moment mu (Debye): 6.3979
Isotropic polarizability alpha (Bohr^3): 60.74
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 877.0883
Zero-point vibrational energy (Hartree): 0.108874
Internal energy at 0 K (Hartree): -415.900054
Internal energy at 298.15 K (Hartree): -415.892848
Enthalpy at 298.15 K (Hartree): -415.891904
Free energy at 298.15 K (Hartree): -415.932153
Heat capacity at 298.15 K (cal/mol K): 25.005
Atomization energy at 0 K (kcal/mol): -1389.586050032
Atomization energy at 298.15 K (kcal/mol): -1397.50646863
Atomization enthalpy at 298.15 K (kcal/mol): -1405.211024132
Atomization free energy at 298.15 K (kcal/mol): -1295.470367685