Molecule SMILES: CC1OC(C)C1C(N)=O
Rotational constants A, B, C (GHz): 2.09378, 1.50038, 1.15056
Dipole moment mu (Debye): 4.3508
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1174.4116
Zero-point vibrational energy (Hartree): 0.169478
Internal energy at 0 K (Hartree): -440.311473
Internal energy at 298.15 K (Hartree): -440.30144
Enthalpy at 298.15 K (Hartree): -440.300495
Free energy at 298.15 K (Hartree): -440.346978
Heat capacity at 298.15 K (cal/mol K): 36.193
Atomization energy at 0 K (kcal/mol): -1891.8260558711
Atomization energy at 298.15 K (kcal/mol): -1903.3050780081
Atomization enthalpy at 298.15 K (kcal/mol): -1914.566354522
Atomization free energy at 298.15 K (kcal/mol): -1757.601253262