Molecule SMILES: N=CN1CCOCC1=O
Rotational constants A, B, C (GHz): 2.62232, 1.50721, 0.99085
Dipole moment mu (Debye): 1.5382
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1149.8194
Zero-point vibrational energy (Hartree): 0.138174
Internal energy at 0 K (Hartree): -455.180337
Internal energy at 298.15 K (Hartree): -455.172376
Enthalpy at 298.15 K (Hartree): -455.171432
Free energy at 298.15 K (Hartree): -455.213168
Heat capacity at 298.15 K (cal/mol K): 29.535
Atomization energy at 0 K (kcal/mol): -1661.275484217
Atomization energy at 298.15 K (kcal/mol): -1671.388419261
Atomization enthalpy at 298.15 K (kcal/mol): -1680.871335269
Atomization free energy at 298.15 K (kcal/mol): -1545.121058281