Molecule SMILES: CC1CC(=N)N(C)C1=O
Rotational constants A, B, C (GHz): 2.40226, 1.59563, 1.00712
Dipole moment mu (Debye): 0.2391
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1188.2779
Zero-point vibrational energy (Hartree): 0.160142
Internal energy at 0 K (Hartree): -419.279839
Internal energy at 298.15 K (Hartree): -419.270804
Enthalpy at 298.15 K (Hartree): -419.269859
Free energy at 298.15 K (Hartree): -419.313876
Heat capacity at 298.15 K (cal/mol K): 33.137
Atomization energy at 0 K (kcal/mol): -1860.047117584
Atomization energy at 298.15 K (kcal/mol): -1871.263840959
Atomization enthalpy at 298.15 K (kcal/mol): -1881.932121468
Atomization free energy at 298.15 K (kcal/mol): -1731.5345294021