Molecule SMILES: N=C1COCO1
Rotational constants A, B, C (GHz): 7.91279, 3.67077, 2.62431
Dipole moment mu (Debye): 1.8361
Isotropic polarizability alpha (Bohr^3): 43.66
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 475.1154
Zero-point vibrational energy (Hartree): 0.08643
Internal energy at 0 K (Hartree): -322.434119
Internal energy at 298.15 K (Hartree): -322.429025
Enthalpy at 298.15 K (Hartree): -322.428081
Free energy at 298.15 K (Hartree): -322.462711
Heat capacity at 298.15 K (cal/mol K): 17.785
Atomization energy at 0 K (kcal/mol): -1053.850537271
Atomization energy at 298.15 K (kcal/mol): -1060.429969136
Atomization enthalpy at 298.15 K (kcal/mol): -1066.356791641
Atomization free energy at 298.15 K (kcal/mol): -982.782005476