Molecule SMILES: CN1C2COC2C1=O
Rotational constants A, B, C (GHz): 3.27069, 2.20533, 1.53962
Dipole moment mu (Debye): 4.4593
Isotropic polarizability alpha (Bohr^3): 62.38
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 826.3536
Zero-point vibrational energy (Hartree): 0.119312
Internal energy at 0 K (Hartree): -399.784817
Internal energy at 298.15 K (Hartree): -399.777672
Enthalpy at 298.15 K (Hartree): -399.776727
Free energy at 298.15 K (Hartree): -399.816397
Heat capacity at 298.15 K (cal/mol K): 25.682
Atomization energy at 0 K (kcal/mol): -1465.877966743
Atomization energy at 298.15 K (kcal/mol): -1474.725843643
Atomization enthalpy at 298.15 K (kcal/mol): -1483.022767641
Atomization free energy at 298.15 K (kcal/mol): -1365.059233258