Molecule SMILES: CN1C2CCC(=O)CC12
Rotational constants A, B, C (GHz): 2.47245, 1.51512, 1.31934
Dipole moment mu (Debye): 2.1169
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1071.5215
Zero-point vibrational energy (Hartree): 0.172175
Internal energy at 0 K (Hartree): -403.148564
Internal energy at 298.15 K (Hartree): -403.140289
Enthalpy at 298.15 K (Hartree): -403.139345
Free energy at 298.15 K (Hartree): -403.181376
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -1926.2750449531
Atomization energy at 298.15 K (kcal/mol): -1938.8578554211
Atomization enthalpy at 298.15 K (kcal/mol): -1950.119759444
Atomization free energy at 298.15 K (kcal/mol): -1790.616384279