Molecule SMILES: CC1C2CC1(C)C(=O)N2
Rotational constants A, B, C (GHz): 2.53775, 1.6624, 1.27807
Dipole moment mu (Debye): 3.6178
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1065.0263
Zero-point vibrational energy (Hartree): 0.17151
Internal energy at 0 K (Hartree): -403.170673
Internal energy at 298.15 K (Hartree): -403.162171
Enthalpy at 298.15 K (Hartree): -403.161227
Free energy at 298.15 K (Hartree): -403.203168
Heat capacity at 298.15 K (cal/mol K): 33.436
Atomization energy at 0 K (kcal/mol): -1940.1486414341
Atomization energy at 298.15 K (kcal/mol): -1952.5890073591
Atomization enthalpy at 298.15 K (kcal/mol): -1963.850911382
Atomization free energy at 298.15 K (kcal/mol): -1804.2910604071