Molecule SMILES: CN(CC=O)C=O
Rotational constants A, B, C (GHz): 6.84248, 1.35075, 1.22109
Dipole moment mu (Debye): 1.2395
Isotropic polarizability alpha (Bohr^3): 56.52
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 929.0995
Zero-point vibrational energy (Hartree): 0.111234
Internal energy at 0 K (Hartree): -361.739999
Internal energy at 298.15 K (Hartree): -361.732075
Enthalpy at 298.15 K (Hartree): -361.731131
Free energy at 298.15 K (Hartree): -361.772962
Heat capacity at 298.15 K (cal/mol K): 26.121
Atomization energy at 0 K (kcal/mol): -1341.602319329
Atomization energy at 298.15 K (kcal/mol): -1349.072186465
Atomization enthalpy at 298.15 K (kcal/mol): -1356.777369476
Atomization free energy at 298.15 K (kcal/mol): -1250.778549196