Molecule SMILES: CC1C2CC3N2CC13O
Rotational constants A, B, C (GHz): 2.28699, 2.08713, 1.52565
Dipole moment mu (Debye): 0.9103
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 960.6053
Zero-point vibrational energy (Hartree): 0.172736
Internal energy at 0 K (Hartree): -403.095274
Internal energy at 298.15 K (Hartree): -403.087721
Enthalpy at 298.15 K (Hartree): -403.086777
Free energy at 298.15 K (Hartree): -403.126673
Heat capacity at 298.15 K (cal/mol K): 31.274
Atomization energy at 0 K (kcal/mol): -1892.8350903431
Atomization energy at 298.15 K (kcal/mol): -1905.870962309
Atomization enthalpy at 298.15 K (kcal/mol): -1917.132866332
Atomization free energy at 298.15 K (kcal/mol): -1756.289759452