Molecule SMILES: CCC(=N)N(C)C=O
Rotational constants A, B, C (GHz): 3.75276, 1.30911, 0.98841
Dipole moment mu (Debye): 0.8512
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1174.5614
Zero-point vibrational energy (Hartree): 0.153464
Internal energy at 0 K (Hartree): -381.156664
Internal energy at 298.15 K (Hartree): -381.147697
Enthalpy at 298.15 K (Hartree): -381.146752
Free energy at 298.15 K (Hartree): -381.190461
Heat capacity at 298.15 K (cal/mol K): 31.943
Atomization energy at 0 K (kcal/mol): -1686.601747457
Atomization energy at 298.15 K (kcal/mol): -1696.971961191
Atomization enthalpy at 298.15 K (kcal/mol): -1707.047873204
Atomization free energy at 298.15 K (kcal/mol): -1567.0656755201