Molecule SMILES: CC(C)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.27421, 1.49242, 1.20347
Dipole moment mu (Debye): 1.8839
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1062.7372
Zero-point vibrational energy (Hartree): 0.152449
Internal energy at 0 K (Hartree): -381.158056
Internal energy at 298.15 K (Hartree): -381.148673
Enthalpy at 298.15 K (Hartree): -381.147728
Free energy at 298.15 K (Hartree): -381.192191
Heat capacity at 298.15 K (cal/mol K): 33.893
Atomization energy at 0 K (kcal/mol): -1687.475239985
Atomization energy at 298.15 K (kcal/mol): -1697.584409975
Atomization enthalpy at 298.15 K (kcal/mol): -1707.660321988
Atomization free energy at 298.15 K (kcal/mol): -1568.15126609