Molecule SMILES: O=C1OC2CC12CC#N
Rotational constants A, B, C (GHz): 3.08679, 1.24812, 1.01681
Dipole moment mu (Debye): 5.3238
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.2929
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1124.8841
Zero-point vibrational energy (Hartree): 0.100453
Internal energy at 0 K (Hartree): -436.690125
Internal energy at 298.15 K (Hartree): -436.682351
Enthalpy at 298.15 K (Hartree): -436.681406
Free energy at 298.15 K (Hartree): -436.723447
Heat capacity at 298.15 K (cal/mol K): 28.004
Atomization energy at 0 K (kcal/mol): -1502.9524534811
Atomization energy at 298.15 K (kcal/mol): -1510.517701985
Atomization enthalpy at 298.15 K (kcal/mol): -1518.221002469
Atomization free energy at 298.15 K (kcal/mol): -1407.470684041