Molecule SMILES: c1cnoc1CC2CC2
Rotational constants A, B, C (GHz): 4.78529, 0.94775, 0.85062
Dipole moment mu (Debye): 3.004
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1364.5962
Zero-point vibrational energy (Hartree): 0.148735
Internal energy at 0 K (Hartree): -401.934411
Internal energy at 298.15 K (Hartree): -401.926431
Enthalpy at 298.15 K (Hartree): -401.925487
Free energy at 298.15 K (Hartree): -401.968409
Heat capacity at 298.15 K (cal/mol K): 29.582
Atomization energy at 0 K (kcal/mol): -1792.2347299901
Atomization energy at 298.15 K (kcal/mol): -1803.2255501251
Atomization enthalpy at 298.15 K (kcal/mol): -1813.301462138
Atomization free energy at 298.15 K (kcal/mol): -1670.6912567621