Molecule SMILES: CC1(CC1)C(=N)NC=O
Rotational constants A, B, C (GHz): 3.53208, 1.04028, 0.86228
Dipole moment mu (Debye): 4.6756
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1350.2022
Zero-point vibrational energy (Hartree): 0.159233
Internal energy at 0 K (Hartree): -419.23156
Internal energy at 298.15 K (Hartree): -419.222394
Enthalpy at 298.15 K (Hartree): -419.221449
Free energy at 298.15 K (Hartree): -419.266353
Heat capacity at 298.15 K (cal/mol K): 34.099
Atomization energy at 0 K (kcal/mol): -1829.751610573
Atomization energy at 298.15 K (kcal/mol): -1840.8861302691
Atomization enthalpy at 298.15 K (kcal/mol): -1851.554410778
Atomization free energy at 298.15 K (kcal/mol): -1701.7134191951