Molecule SMILES: CCOC1CC1C(N)=O
Rotational constants A, B, C (GHz): 2.22355, 1.2216, 0.95289
Dipole moment mu (Debye): 2.648
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1331.0457
Zero-point vibrational energy (Hartree): 0.169288
Internal energy at 0 K (Hartree): -440.297464
Internal energy at 298.15 K (Hartree): -440.28735
Enthalpy at 298.15 K (Hartree): -440.286406
Free energy at 298.15 K (Hartree): -440.333468
Heat capacity at 298.15 K (cal/mol K): 36.38
Atomization energy at 0 K (kcal/mol): -1883.0352822901
Atomization energy at 298.15 K (kcal/mol): -1894.4634761981
Atomization enthalpy at 298.15 K (kcal/mol): -1905.725380221
Atomization free energy at 298.15 K (kcal/mol): -1749.123606672