Molecule SMILES: CCCN(C)C(=N)C=O
Rotational constants A, B, C (GHz): 3.31358, 0.85517, 0.72302
Dipole moment mu (Debye): 3.528
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0668
HOMO-LUMO gap (Hartree): 0.1595
Electronic spatial extent r2 (Bohr^2): 1607.2787
Zero-point vibrational energy (Hartree): 0.180696
Internal energy at 0 K (Hartree): -420.41417
Internal energy at 298.15 K (Hartree): -420.403414
Enthalpy at 298.15 K (Hartree): -420.402469
Free energy at 298.15 K (Hartree): -420.450954
Heat capacity at 298.15 K (cal/mol K): 37.316
Atomization energy at 0 K (kcal/mol): -1943.9984091491
Atomization energy at 298.15 K (kcal/mol): -1955.912295023
Atomization enthalpy at 298.15 K (kcal/mol): -1967.766567542
Atomization free energy at 298.15 K (kcal/mol): -1803.8386264181