Molecule SMILES: CCCN=CN(C)C=O
Rotational constants A, B, C (GHz): 4.50536, 0.61734, 0.55033
Dipole moment mu (Debye): 3.0488
Isotropic polarizability alpha (Bohr^3): 87.65
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 2018.59
Zero-point vibrational energy (Hartree): 0.18104
Internal energy at 0 K (Hartree): -420.441788
Internal energy at 298.15 K (Hartree): -420.431136
Enthalpy at 298.15 K (Hartree): -420.430192
Free energy at 298.15 K (Hartree): -420.478342
Heat capacity at 298.15 K (cal/mol K): 36.922
Atomization energy at 0 K (kcal/mol): -1961.328952711
Atomization energy at 298.15 K (kcal/mol): -1973.308099521
Atomization enthalpy at 298.15 K (kcal/mol): -1985.162999549
Atomization free energy at 298.15 K (kcal/mol): -1821.02484291