Molecule SMILES: OCC1CN2CC12C=O
Rotational constants A, B, C (GHz): 2.3322, 1.31383, 0.98643
Dipole moment mu (Debye): 1.3697
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1220.3193
Zero-point vibrational energy (Hartree): 0.146732
Internal energy at 0 K (Hartree): -439.038814
Internal energy at 298.15 K (Hartree): -439.030008
Enthalpy at 298.15 K (Hartree): -439.029064
Free energy at 298.15 K (Hartree): -439.07279
Heat capacity at 298.15 K (cal/mol K): 32.155
Atomization energy at 0 K (kcal/mol): -1721.072699354
Atomization energy at 298.15 K (kcal/mol): -1731.5445695461
Atomization enthalpy at 298.15 K (kcal/mol): -1741.620481559
Atomization free energy at 298.15 K (kcal/mol): -1599.259397256