Molecule SMILES: CC12CC1(C=O)N=CO2
Rotational constants A, B, C (GHz): 2.73564, 1.7016, 1.27769
Dipole moment mu (Debye): 2.2507
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 985.2914
Zero-point vibrational energy (Hartree): 0.12338
Internal energy at 0 K (Hartree): -437.900673
Internal energy at 298.15 K (Hartree): -437.89279
Enthalpy at 298.15 K (Hartree): -437.891846
Free energy at 298.15 K (Hartree): -437.932844
Heat capacity at 298.15 K (cal/mol K): 29.771
Atomization energy at 0 K (kcal/mol): -1634.7305984991
Atomization energy at 298.15 K (kcal/mol): -1644.00455401
Atomization enthalpy at 298.15 K (kcal/mol): -1652.894474013
Atomization free energy at 298.15 K (kcal/mol): -1525.1556044281