Molecule SMILES: CC1CC2CN2CC1O
Rotational constants A, B, C (GHz): 2.60714, 1.48919, 1.23572
Dipole moment mu (Debye): 1.156
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1126.9343
Zero-point vibrational energy (Hartree): 0.195848
Internal energy at 0 K (Hartree): -404.331274
Internal energy at 298.15 K (Hartree): -404.322627
Enthalpy at 298.15 K (Hartree): -404.321682
Free energy at 298.15 K (Hartree): -404.3639
Heat capacity at 298.15 K (cal/mol K): 34.465
Atomization energy at 0 K (kcal/mol): -2040.584594429
Atomization energy at 298.15 K (kcal/mol): -2054.7110770371
Atomization enthalpy at 298.15 K (kcal/mol): -2067.158345561
Atomization free energy at 298.15 K (kcal/mol): -1891.4382553091