Molecule SMILES: N=C1CN(CCO1)C=O
Rotational constants A, B, C (GHz): 2.73256, 1.33818, 0.96421
Dipole moment mu (Debye): 5.0485
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1186.7185
Zero-point vibrational energy (Hartree): 0.137711
Internal energy at 0 K (Hartree): -455.178618
Internal energy at 298.15 K (Hartree): -455.170525
Enthalpy at 298.15 K (Hartree): -455.16958
Free energy at 298.15 K (Hartree): -455.212077
Heat capacity at 298.15 K (cal/mol K): 29.6
Atomization energy at 0 K (kcal/mol): -1660.196796246
Atomization energy at 298.15 K (kcal/mol): -1670.226900102
Atomization enthalpy at 298.15 K (kcal/mol): -1679.709188601
Atomization free energy at 298.15 K (kcal/mol): -1544.436445962