Molecule SMILES: CC1(CC2OC12)NC=O
Rotational constants A, B, C (GHz): 3.50541, 1.18337, 1.12419
Dipole moment mu (Debye): 3.3636
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1131.9444
Zero-point vibrational energy (Hartree): 0.146277
Internal energy at 0 K (Hartree): -439.068596
Internal energy at 298.15 K (Hartree): -439.059966
Enthalpy at 298.15 K (Hartree): -439.059022
Free energy at 298.15 K (Hartree): -439.101873
Heat capacity at 298.15 K (cal/mol K): 32.401
Atomization energy at 0 K (kcal/mol): -1739.7611723921
Atomization energy at 298.15 K (kcal/mol): -1750.343484168
Atomization enthalpy at 298.15 K (kcal/mol): -1760.4193961811
Atomization free energy at 298.15 K (kcal/mol): -1617.509241503