Molecule SMILES: CC1(C)C(OC1=N)C=O
Rotational constants A, B, C (GHz): 2.34005, 1.43485, 1.18648
Dipole moment mu (Debye): 3.4203
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1124.0237
Zero-point vibrational energy (Hartree): 0.144935
Internal energy at 0 K (Hartree): -439.095974
Internal energy at 298.15 K (Hartree): -439.086603
Enthalpy at 298.15 K (Hartree): -439.085659
Free energy at 298.15 K (Hartree): -439.13028
Heat capacity at 298.15 K (cal/mol K): 33.8
Atomization energy at 0 K (kcal/mol): -1756.9411137941
Atomization energy at 298.15 K (kcal/mol): -1767.0584414011
Atomization enthalpy at 298.15 K (kcal/mol): -1777.1343534141
Atomization free energy at 298.15 K (kcal/mol): -1635.3348896661