Molecule SMILES: CC12CC1(CO2)NC=O
Rotational constants A, B, C (GHz): 3.19879, 1.14452, 1.04587
Dipole moment mu (Debye): 3.3056
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1204.4319
Zero-point vibrational energy (Hartree): 0.146375
Internal energy at 0 K (Hartree): -439.068467
Internal energy at 298.15 K (Hartree): -439.059616
Enthalpy at 298.15 K (Hartree): -439.058672
Free energy at 298.15 K (Hartree): -439.102504
Heat capacity at 298.15 K (cal/mol K): 32.54
Atomization energy at 0 K (kcal/mol): -1739.6802237311
Atomization energy at 298.15 K (kcal/mol): -1750.1238560181
Atomization enthalpy at 298.15 K (kcal/mol): -1760.199768031
Atomization free energy at 298.15 K (kcal/mol): -1617.9051996821