Molecule SMILES: CN1C2COC2CC1=O
Rotational constants A, B, C (GHz): 2.73144, 1.64466, 1.1783
Dipole moment mu (Debye): 3.618
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1055.6762
Zero-point vibrational energy (Hartree): 0.149037
Internal energy at 0 K (Hartree): -439.113737
Internal energy at 298.15 K (Hartree): -439.105764
Enthalpy at 298.15 K (Hartree): -439.10482
Free energy at 298.15 K (Hartree): -439.146554
Heat capacity at 298.15 K (cal/mol K): 29.64
Atomization energy at 0 K (kcal/mol): -1768.0875561611
Atomization energy at 298.15 K (kcal/mol): -1779.08214135
Atomization enthalpy at 298.15 K (kcal/mol): -1789.158053363
Atomization free energy at 298.15 K (kcal/mol): -1645.546971132