Molecule SMILES: OC1CN2C1CC21CC1
Rotational constants A, B, C (GHz): 4.23501, 1.13043, 1.02977
Dipole moment mu (Debye): 0.857
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1209.9156
Zero-point vibrational energy (Hartree): 0.171024
Internal energy at 0 K (Hartree): -403.081039
Internal energy at 298.15 K (Hartree): -403.072871
Enthalpy at 298.15 K (Hartree): -403.071926
Free energy at 298.15 K (Hartree): -403.114003
Heat capacity at 298.15 K (cal/mol K): 32.358
Atomization energy at 0 K (kcal/mol): -1883.902499728
Atomization energy at 298.15 K (kcal/mol): -1896.5524536591
Atomization enthalpy at 298.15 K (kcal/mol): -1907.813730173
Atomization free energy at 298.15 K (kcal/mol): -1748.3392204221