Molecule SMILES: CC12CC(OC1=N)C2O
Rotational constants A, B, C (GHz): 2.04973, 1.84216, 1.64891
Dipole moment mu (Debye): 2.3533
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 966.2269
Zero-point vibrational energy (Hartree): 0.148311
Internal energy at 0 K (Hartree): -439.084038
Internal energy at 298.15 K (Hartree): -439.076069
Enthalpy at 298.15 K (Hartree): -439.075125
Free energy at 298.15 K (Hartree): -439.116081
Heat capacity at 298.15 K (cal/mol K): 31.449
Atomization energy at 0 K (kcal/mol): -1749.4511663701
Atomization energy at 298.15 K (kcal/mol): -1760.448261595
Atomization enthalpy at 298.15 K (kcal/mol): -1770.5241736081
Atomization free energy at 298.15 K (kcal/mol): -1626.424889375