Molecule SMILES: N=C1CC(O1)C1CO1
Rotational constants A, B, C (GHz): 4.71945, 1.47619, 1.39581
Dipole moment mu (Debye): 3.418
Isotropic polarizability alpha (Bohr^3): 62.48
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 914.4486
Zero-point vibrational energy (Hartree): 0.118982
Internal energy at 0 K (Hartree): -399.771385
Internal energy at 298.15 K (Hartree): -399.76434
Enthalpy at 298.15 K (Hartree): -399.763396
Free energy at 298.15 K (Hartree): -399.803227
Heat capacity at 298.15 K (cal/mol K): 25.85
Atomization energy at 0 K (kcal/mol): -1457.449265855
Atomization energy at 298.15 K (kcal/mol): -1466.359893655
Atomization enthalpy at 298.15 K (kcal/mol): -1474.657445162
Atomization free energy at 298.15 K (kcal/mol): -1356.794939728