Molecule SMILES: OC12CC1(OC2)C1CN1
Rotational constants A, B, C (GHz): 3.04968, 1.28054, 1.18578
Dipole moment mu (Debye): 3.1573
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1116.3678
Zero-point vibrational energy (Hartree): 0.147358
Internal energy at 0 K (Hartree): -439.002588
Internal energy at 298.15 K (Hartree): -438.994339
Enthalpy at 298.15 K (Hartree): -438.993395
Free energy at 298.15 K (Hartree): -439.035498
Heat capacity at 298.15 K (cal/mol K): 31.614
Atomization energy at 0 K (kcal/mol): -1698.3405583201
Atomization energy at 298.15 K (kcal/mol): -1709.1619510251
Atomization enthalpy at 298.15 K (kcal/mol): -1719.237863038
Atomization free energy at 298.15 K (kcal/mol): -1575.858331628