Molecule SMILES: COC1CN2C1CC2=O
Rotational constants A, B, C (GHz): 2.98812, 1.23382, 1.22376
Dipole moment mu (Debye): 4.0553
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1125.6224
Zero-point vibrational energy (Hartree): 0.147431
Internal energy at 0 K (Hartree): -439.060054
Internal energy at 298.15 K (Hartree): -439.051813
Enthalpy at 298.15 K (Hartree): -439.050869
Free energy at 298.15 K (Hartree): -439.093354
Heat capacity at 298.15 K (cal/mol K): 30.531
Atomization energy at 0 K (kcal/mol): -1734.400990514
Atomization energy at 298.15 K (kcal/mol): -1745.227403291
Atomization enthalpy at 298.15 K (kcal/mol): -1755.303315304
Atomization free energy at 298.15 K (kcal/mol): -1612.163492332