Molecule SMILES: OC1CC2(C1)C1CN2C1
Rotational constants A, B, C (GHz): 4.39997, 1.11101, 1.02314
Dipole moment mu (Debye): 1.3234
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1209.0136
Zero-point vibrational energy (Hartree): 0.171943
Internal energy at 0 K (Hartree): -403.051743
Internal energy at 298.15 K (Hartree): -403.044028
Enthalpy at 298.15 K (Hartree): -403.043083
Free energy at 298.15 K (Hartree): -403.083892
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1865.5189960641
Atomization energy at 298.15 K (kcal/mol): -1878.4532115721
Atomization enthalpy at 298.15 K (kcal/mol): -1889.714488086
Atomization free energy at 298.15 K (kcal/mol): -1729.4442969231