Molecule SMILES: COC1(CN2CC12)C=O
Rotational constants A, B, C (GHz): 2.24966, 1.65779, 1.18957
Dipole moment mu (Debye): 2.8342
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1085.8337
Zero-point vibrational energy (Hartree): 0.145633
Internal energy at 0 K (Hartree): -439.025546
Internal energy at 298.15 K (Hartree): -439.016803
Enthalpy at 298.15 K (Hartree): -439.015859
Free energy at 298.15 K (Hartree): -439.059142
Heat capacity at 298.15 K (cal/mol K): 31.994
Atomization energy at 0 K (kcal/mol): -1712.7469099421
Atomization energy at 298.15 K (kcal/mol): -1723.2583132011
Atomization enthalpy at 298.15 K (kcal/mol): -1733.334225214
Atomization free energy at 298.15 K (kcal/mol): -1590.695154424