Molecule SMILES: C1CC2(O1)C1C3C2CN13
Rotational constants A, B, C (GHz): 4.01916, 1.4858, 1.36914
Dipole moment mu (Debye): 2.8616
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 980.129
Zero-point vibrational energy (Hartree): 0.149292
Internal energy at 0 K (Hartree): -401.859866
Internal energy at 298.15 K (Hartree): -401.853007
Enthalpy at 298.15 K (Hartree): -401.852063
Free energy at 298.15 K (Hartree): -401.891287
Heat capacity at 298.15 K (cal/mol K): 27.484
Atomization energy at 0 K (kcal/mol): -1745.4570715851
Atomization energy at 298.15 K (kcal/mol): -1757.151329309
Atomization enthalpy at 298.15 K (kcal/mol): -1767.227241322
Atomization free energy at 298.15 K (kcal/mol): -1622.296507664