Molecule SMILES: OC1(CC2CC12)C1CN1
Rotational constants A, B, C (GHz): 3.66636, 1.1797, 1.15433
Dipole moment mu (Debye): 2.9768
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1159.4965
Zero-point vibrational energy (Hartree): 0.17156
Internal energy at 0 K (Hartree): -403.087381
Internal energy at 298.15 K (Hartree): -403.079024
Enthalpy at 298.15 K (Hartree): -403.07808
Free energy at 298.15 K (Hartree): -403.120186
Heat capacity at 298.15 K (cal/mol K): 32.877
Atomization energy at 0 K (kcal/mol): -1887.8821618061
Atomization energy at 298.15 K (kcal/mol): -1900.413516536
Atomization enthalpy at 298.15 K (kcal/mol): -1911.675420559
Atomization free energy at 298.15 K (kcal/mol): -1752.2191085691