Molecule SMILES: CC1CC2OC(=O)C12N
Rotational constants A, B, C (GHz): 2.07771, 1.63208, 1.56508
Dipole moment mu (Debye): 3.3242
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1013.1664
Zero-point vibrational energy (Hartree): 0.147514
Internal energy at 0 K (Hartree): -439.095378
Internal energy at 298.15 K (Hartree): -439.08671
Enthalpy at 298.15 K (Hartree): -439.085766
Free energy at 298.15 K (Hartree): -439.128665
Heat capacity at 298.15 K (cal/mol K): 32.334
Atomization energy at 0 K (kcal/mol): -1756.5671184301
Atomization energy at 298.15 K (kcal/mol): -1767.125584864
Atomization enthalpy at 298.15 K (kcal/mol): -1777.201496877
Atomization free energy at 298.15 K (kcal/mol): -1634.321462631