Molecule SMILES: CN=CN1CC(C)C1=O
Rotational constants A, B, C (GHz): 3.92057, 0.89992, 0.7761
Dipole moment mu (Debye): 4.5723
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1523.6896
Zero-point vibrational energy (Hartree): 0.157939
Internal energy at 0 K (Hartree): -419.232464
Internal energy at 298.15 K (Hartree): -419.222799
Enthalpy at 298.15 K (Hartree): -419.221855
Free energy at 298.15 K (Hartree): -419.267586
Heat capacity at 298.15 K (cal/mol K): 33.884
Atomization energy at 0 K (kcal/mol): -1830.318878709
Atomization energy at 298.15 K (kcal/mol): -1841.140271414
Atomization enthalpy at 298.15 K (kcal/mol): -1851.809179432
Atomization free energy at 298.15 K (kcal/mol): -1702.487137792