Molecule SMILES: CC1(C)COC1C(N)=O
Rotational constants A, B, C (GHz): 2.42124, 1.40263, 1.14878
Dipole moment mu (Debye): 2.6289
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1162.7147
Zero-point vibrational energy (Hartree): 0.169533
Internal energy at 0 K (Hartree): -440.311938
Internal energy at 298.15 K (Hartree): -440.302149
Enthalpy at 298.15 K (Hartree): -440.301205
Free energy at 298.15 K (Hartree): -440.346823
Heat capacity at 298.15 K (cal/mol K): 36.158
Atomization energy at 0 K (kcal/mol): -1892.1178475561
Atomization energy at 298.15 K (kcal/mol): -1903.749981889
Atomization enthalpy at 298.15 K (kcal/mol): -1915.011885912
Atomization free energy at 298.15 K (kcal/mol): -1757.503989367