Molecule SMILES: CC1(CC1)c2ncon2
Rotational constants A, B, C (GHz): 3.62797, 1.30995, 1.04811
Dipole moment mu (Debye): 1.0135
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1135.4182
Zero-point vibrational energy (Hartree): 0.136586
Internal energy at 0 K (Hartree): -418.002625
Internal energy at 298.15 K (Hartree): -417.994722
Enthalpy at 298.15 K (Hartree): -417.993777
Free energy at 298.15 K (Hartree): -418.036416
Heat capacity at 298.15 K (cal/mol K): 29.478
Atomization energy at 0 K (kcal/mol): -1686.4354575721
Atomization energy at 298.15 K (kcal/mol): -1696.5854156471
Atomization enthalpy at 298.15 K (kcal/mol): -1706.0677041461
Atomization free energy at 298.15 K (kcal/mol): -1571.139463948