Molecule SMILES: OC1C2CC1(N2)C1CN1
Rotational constants A, B, C (GHz): 2.78814, 1.43114, 1.16595
Dipole moment mu (Debye): 2.4541
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1105.1908
Zero-point vibrational energy (Hartree): 0.160519
Internal energy at 0 K (Hartree): -419.100042
Internal energy at 298.15 K (Hartree): -419.091921
Enthalpy at 298.15 K (Hartree): -419.090976
Free energy at 298.15 K (Hartree): -419.133435
Heat capacity at 298.15 K (cal/mol K): 31.345
Atomization energy at 0 K (kcal/mol): -1747.222881911
Atomization energy at 298.15 K (kcal/mol): -1759.0131485121
Atomization enthalpy at 298.15 K (kcal/mol): -1769.681429021
Atomization free energy at 298.15 K (kcal/mol): -1618.306177933