Molecule SMILES: CC1(CC2CN12)C(N)=O
Rotational constants A, B, C (GHz): 2.86715, 1.39321, 1.28438
Dipole moment mu (Debye): 2.9693
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1074.7718
Zero-point vibrational energy (Hartree): 0.159257
Internal energy at 0 K (Hartree): -419.201982
Internal energy at 298.15 K (Hartree): -419.193219
Enthalpy at 298.15 K (Hartree): -419.192275
Free energy at 298.15 K (Hartree): -419.235484
Heat capacity at 298.15 K (cal/mol K): 33.712
Atomization energy at 0 K (kcal/mol): -1811.191149371
Atomization energy at 298.15 K (kcal/mol): -1822.5785551941
Atomization enthalpy at 298.15 K (kcal/mol): -1833.247463212
Atomization free energy at 298.15 K (kcal/mol): -1682.342843874