Molecule SMILES: OC1CC2(CC12)OC=N
Rotational constants A, B, C (GHz): 5.29096, 0.87191, 0.83051
Dipole moment mu (Debye): 2.9432
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1389.5798
Zero-point vibrational energy (Hartree): 0.146582
Internal energy at 0 K (Hartree): -439.042164
Internal energy at 298.15 K (Hartree): -439.033412
Enthalpy at 298.15 K (Hartree): -439.032468
Free energy at 298.15 K (Hartree): -439.076208
Heat capacity at 298.15 K (cal/mol K): 32.412
Atomization energy at 0 K (kcal/mol): -1723.1748545041
Atomization energy at 298.15 K (kcal/mol): -1733.680610182
Atomization enthalpy at 298.15 K (kcal/mol): -1743.756522195
Atomization free energy at 298.15 K (kcal/mol): -1601.404223018