Molecule SMILES: CC(=NO)CCNC=O
Rotational constants A, B, C (GHz): 4.32848, 0.66914, 0.6077
Dipole moment mu (Debye): 3.018
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1778.0923
Zero-point vibrational energy (Hartree): 0.157075
Internal energy at 0 K (Hartree): -456.334792
Internal energy at 298.15 K (Hartree): -456.324193
Enthalpy at 298.15 K (Hartree): -456.323249
Free energy at 298.15 K (Hartree): -456.372541
Heat capacity at 298.15 K (cal/mol K): 36.373
Atomization energy at 0 K (kcal/mol): -1757.8547668981
Atomization energy at 298.15 K (kcal/mol): -1768.089438688
Atomization enthalpy at 298.15 K (kcal/mol): -1778.758346706
Atomization free energy at 298.15 K (kcal/mol): -1631.4154684521