Molecule SMILES: CC1(C)OC1(C)C(N)=O
Rotational constants A, B, C (GHz): 2.38893, 1.38898, 1.15907
Dipole moment mu (Debye): 2.1952
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1174.6761
Zero-point vibrational energy (Hartree): 0.167447
Internal energy at 0 K (Hartree): -440.321554
Internal energy at 298.15 K (Hartree): -440.311017
Enthalpy at 298.15 K (Hartree): -440.310073
Free energy at 298.15 K (Hartree): -440.356536
Heat capacity at 298.15 K (cal/mol K): 38.659
Atomization energy at 0 K (kcal/mol): -1898.1519741001
Atomization energy at 298.15 K (kcal/mol): -1909.314731701
Atomization enthalpy at 298.15 K (kcal/mol): -1920.576635724
Atomization free energy at 298.15 K (kcal/mol): -1763.5989842841