Molecule SMILES: CC1(CC1)c2cnon2
Rotational constants A, B, C (GHz): 3.62358, 1.2661, 1.01965
Dipole moment mu (Debye): 3.8613
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1156.7445
Zero-point vibrational energy (Hartree): 0.135996
Internal energy at 0 K (Hartree): -417.961865
Internal energy at 298.15 K (Hartree): -417.953977
Enthalpy at 298.15 K (Hartree): -417.953033
Free energy at 298.15 K (Hartree): -417.995006
Heat capacity at 298.15 K (cal/mol K): 29.71
Atomization energy at 0 K (kcal/mol): -1660.858190732
Atomization energy at 298.15 K (kcal/mol): -1671.0175614421
Atomization enthalpy at 298.15 K (kcal/mol): -1680.5004774501
Atomization free energy at 298.15 K (kcal/mol): -1545.1543162581