Molecule SMILES: OC1CN2CC2C11CC1
Rotational constants A, B, C (GHz): 2.42958, 1.71412, 1.38564
Dipole moment mu (Debye): 1.4874
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1028.1708
Zero-point vibrational energy (Hartree): 0.17229
Internal energy at 0 K (Hartree): -403.110541
Internal energy at 298.15 K (Hartree): -403.102632
Enthalpy at 298.15 K (Hartree): -403.101688
Free energy at 298.15 K (Hartree): -403.142508
Heat capacity at 298.15 K (cal/mol K): 32.047
Atomization energy at 0 K (kcal/mol): -1902.415270246
Atomization energy at 298.15 K (kcal/mol): -1915.2277490081
Atomization enthalpy at 298.15 K (kcal/mol): -1926.489653031
Atomization free energy at 298.15 K (kcal/mol): -1766.2263644671