Molecule SMILES: OC1CC2CC1C1NC21
Rotational constants A, B, C (GHz): 2.81982, 1.72034, 1.50244
Dipole moment mu (Debye): 1.9345
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 962.7784
Zero-point vibrational energy (Hartree): 0.175126
Internal energy at 0 K (Hartree): -403.131801
Internal energy at 298.15 K (Hartree): -403.124824
Enthalpy at 298.15 K (Hartree): -403.12388
Free energy at 298.15 K (Hartree): -403.162733
Heat capacity at 298.15 K (cal/mol K): 29.734
Atomization energy at 0 K (kcal/mol): -1915.7561115861
Atomization energy at 298.15 K (kcal/mol): -1929.153428736
Atomization enthalpy at 298.15 K (kcal/mol): -1940.415332759
Atomization free energy at 298.15 K (kcal/mol): -1778.9177339921