Molecule SMILES: CC1CC2(OC12)C1CN1
Rotational constants A, B, C (GHz): 4.70683, 1.02501, 0.96903
Dipole moment mu (Debye): 2.0202
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1294.2651
Zero-point vibrational energy (Hartree): 0.171041
Internal energy at 0 K (Hartree): -403.088065
Internal energy at 298.15 K (Hartree): -403.079582
Enthalpy at 298.15 K (Hartree): -403.078638
Free energy at 298.15 K (Hartree): -403.121233
Heat capacity at 298.15 K (cal/mol K): 32.519
Atomization energy at 0 K (kcal/mol): -1888.311377962
Atomization energy at 298.15 K (kcal/mol): -1900.7636665581
Atomization enthalpy at 298.15 K (kcal/mol): -1912.025570581
Atomization free energy at 298.15 K (kcal/mol): -1752.876110492