Molecule SMILES: C1CC1C2(CC2)NC=O
Rotational constants A, B, C (GHz): 2.94334, 1.19039, 0.9806
Dipole moment mu (Debye): 3.7127
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1261.035
Zero-point vibrational energy (Hartree): 0.170418
Internal energy at 0 K (Hartree): -403.139497
Internal energy at 298.15 K (Hartree): -403.130317
Enthalpy at 298.15 K (Hartree): -403.129373
Free energy at 298.15 K (Hartree): -403.174546
Heat capacity at 298.15 K (cal/mol K): 34.341
Atomization energy at 0 K (kcal/mol): -1920.58542085
Atomization energy at 298.15 K (kcal/mol): -1932.600335673
Atomization enthalpy at 298.15 K (kcal/mol): -1943.862239696
Atomization free energy at 298.15 K (kcal/mol): -1786.330497809