Molecule SMILES: OC1CC2CC1N1CC21
Rotational constants A, B, C (GHz): 2.7532, 1.81132, 1.54336
Dipole moment mu (Debye): 2.7758
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 947.821
Zero-point vibrational energy (Hartree): 0.175233
Internal energy at 0 K (Hartree): -403.131823
Internal energy at 298.15 K (Hartree): -403.12513
Enthalpy at 298.15 K (Hartree): -403.124186
Free energy at 298.15 K (Hartree): -403.162449
Heat capacity at 298.15 K (cal/mol K): 29.136
Atomization energy at 0 K (kcal/mol): -1915.7699167841
Atomization energy at 298.15 K (kcal/mol): -1929.34544649
Atomization enthalpy at 298.15 K (kcal/mol): -1940.607350513
Atomization free energy at 298.15 K (kcal/mol): -1778.739521436