Molecule SMILES: CC1(CC=O)COC=N1
Rotational constants A, B, C (GHz): 3.5802, 1.0209, 0.9785
Dipole moment mu (Debye): 2.9708
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1249.3063
Zero-point vibrational energy (Hartree): 0.146526
Internal energy at 0 K (Hartree): -439.110409
Internal energy at 298.15 K (Hartree): -439.101459
Enthalpy at 298.15 K (Hartree): -439.100515
Free energy at 298.15 K (Hartree): -439.145267
Heat capacity at 298.15 K (cal/mol K): 31.89
Atomization energy at 0 K (kcal/mol): -1765.9992062091
Atomization energy at 298.15 K (kcal/mol): -1776.380715105
Atomization enthalpy at 298.15 K (kcal/mol): -1786.456627118
Atomization free energy at 298.15 K (kcal/mol): -1644.739367049