Molecule SMILES: CC1CN=COC(C)O1
Rotational constants A, B, C (GHz): 2.18303, 1.65192, 0.98921
Dipole moment mu (Debye): 1.7943
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1220.7102
Zero-point vibrational energy (Hartree): 0.170648
Internal energy at 0 K (Hartree): -440.301724
Internal energy at 298.15 K (Hartree): -440.292728
Enthalpy at 298.15 K (Hartree): -440.291784
Free energy at 298.15 K (Hartree): -440.335397
Heat capacity at 298.15 K (cal/mol K): 33.687
Atomization energy at 0 K (kcal/mol): -1885.70847063
Atomization energy at 298.15 K (kcal/mol): -1897.8382196001
Atomization enthalpy at 298.15 K (kcal/mol): -1909.100123623
Atomization free energy at 298.15 K (kcal/mol): -1750.334071533