Molecule SMILES: OC1CC2CN3CC3C12
Rotational constants A, B, C (GHz): 2.75351, 1.70816, 1.34303
Dipole moment mu (Debye): 2.7527
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1009.4995
Zero-point vibrational energy (Hartree): 0.173468
Internal energy at 0 K (Hartree): -403.108515
Internal energy at 298.15 K (Hartree): -403.101018
Enthalpy at 298.15 K (Hartree): -403.100073
Free energy at 298.15 K (Hartree): -403.140163
Heat capacity at 298.15 K (cal/mol K): 30.621
Atomization energy at 0 K (kcal/mol): -1901.1439370121
Atomization energy at 298.15 K (kcal/mol): -1914.2149494821
Atomization enthalpy at 298.15 K (kcal/mol): -1925.476225996
Atomization free energy at 298.15 K (kcal/mol): -1764.754855862