Molecule SMILES: CC12CC1(CC2)NC=O
Rotational constants A, B, C (GHz): 2.93704, 1.18154, 1.05058
Dipole moment mu (Debye): 3.6542
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1236.5989
Zero-point vibrational energy (Hartree): 0.170563
Internal energy at 0 K (Hartree): -403.152889
Internal energy at 298.15 K (Hartree): -403.143808
Enthalpy at 298.15 K (Hartree): -403.142864
Free energy at 298.15 K (Hartree): -403.187126
Heat capacity at 298.15 K (cal/mol K): 33.983
Atomization energy at 0 K (kcal/mol): -1928.9890213781
Atomization energy at 298.15 K (kcal/mol): -1941.0660595921
Atomization enthalpy at 298.15 K (kcal/mol): -1952.327963615
Atomization free energy at 298.15 K (kcal/mol): -1794.2245610291