Molecule SMILES: CC1C(O)C1(C)OC=N
Rotational constants A, B, C (GHz): 2.93388, 0.99575, 0.93803
Dipole moment mu (Debye): 3.5907
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1366.9218
Zero-point vibrational energy (Hartree): 0.167702
Internal energy at 0 K (Hartree): -440.265239
Internal energy at 298.15 K (Hartree): -440.254837
Enthalpy at 298.15 K (Hartree): -440.253893
Free energy at 298.15 K (Hartree): -440.30051
Heat capacity at 298.15 K (cal/mol K): 37.463
Atomization energy at 0 K (kcal/mol): -1862.8138047651
Atomization energy at 298.15 K (kcal/mol): -1874.061276081
Atomization enthalpy at 298.15 K (kcal/mol): -1885.323180104
Atomization free energy at 298.15 K (kcal/mol): -1728.44216505