Molecule SMILES: NC(=O)CCCOC=N
Rotational constants A, B, C (GHz): 7.23069, 0.48521, 0.46289
Dipole moment mu (Debye): 6.4495
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 2262.5228
Zero-point vibrational energy (Hartree): 0.157054
Internal energy at 0 K (Hartree): -456.376035
Internal energy at 298.15 K (Hartree): -456.364933
Enthalpy at 298.15 K (Hartree): -456.363988
Free energy at 298.15 K (Hartree): -456.416019
Heat capacity at 298.15 K (cal/mol K): 36.165
Atomization energy at 0 K (kcal/mol): -1783.735120585
Atomization energy at 298.15 K (kcal/mol): -1793.654155348
Atomization enthalpy at 298.15 K (kcal/mol): -1804.322435857
Atomization free energy at 298.15 K (kcal/mol): -1658.698304754