Molecule SMILES: CC1C2CCC(C=O)N12
Rotational constants A, B, C (GHz): 2.48073, 1.51095, 1.27662
Dipole moment mu (Debye): 2.1239
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1083.9696
Zero-point vibrational energy (Hartree): 0.171195
Internal energy at 0 K (Hartree): -403.139953
Internal energy at 298.15 K (Hartree): -403.131341
Enthalpy at 298.15 K (Hartree): -403.130396
Free energy at 298.15 K (Hartree): -403.173352
Heat capacity at 298.15 K (cal/mol K): 32.346
Atomization energy at 0 K (kcal/mol): -1920.8715649541
Atomization energy at 298.15 K (kcal/mol): -1933.2429048891
Atomization enthalpy at 298.15 K (kcal/mol): -1944.504181403
Atomization free energy at 298.15 K (kcal/mol): -1785.5812520631