Molecule SMILES: CC1CC2(C)CC(=O)N12
Rotational constants A, B, C (GHz): 2.27461, 1.77881, 1.19035
Dipole moment mu (Debye): 3.6704
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1104.1552
Zero-point vibrational energy (Hartree): 0.170056
Internal energy at 0 K (Hartree): -403.155148
Internal energy at 298.15 K (Hartree): -403.146413
Enthalpy at 298.15 K (Hartree): -403.145468
Free energy at 298.15 K (Hartree): -403.188193
Heat capacity at 298.15 K (cal/mol K): 33.71
Atomization energy at 0 K (kcal/mol): -1930.4065642091
Atomization energy at 298.15 K (kcal/mol): -1942.7007205371
Atomization enthalpy at 298.15 K (kcal/mol): -1953.961997051
Atomization free energy at 298.15 K (kcal/mol): -1794.8941131321