Molecule SMILES: NC(=O)COC=N
Rotational constants A, B, C (GHz): 7.3709, 1.50977, 1.30333
Dipole moment mu (Debye): 5.4071
Isotropic polarizability alpha (Bohr^3): 53.37
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 870.8659
Zero-point vibrational energy (Hartree): 0.100973
Internal energy at 0 K (Hartree): -377.794221
Internal energy at 298.15 K (Hartree): -377.786515
Enthalpy at 298.15 K (Hartree): -377.785571
Free energy at 298.15 K (Hartree): -377.826926
Heat capacity at 298.15 K (cal/mol K): 26.112
Atomization energy at 0 K (kcal/mol): -1227.022940983
Atomization energy at 298.15 K (kcal/mol): -1233.740424828
Atomization enthalpy at 298.15 K (kcal/mol): -1240.852611834
Atomization free energy at 298.15 K (kcal/mol): -1142.414647495