Molecule SMILES: CC1CN2CC2C1(C)O
Rotational constants A, B, C (GHz): 2.02403, 1.73159, 1.42751
Dipole moment mu (Debye): 2.7876
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1080.7553
Zero-point vibrational energy (Hartree): 0.194175
Internal energy at 0 K (Hartree): -404.330879
Internal energy at 298.15 K (Hartree): -404.321859
Enthalpy at 298.15 K (Hartree): -404.320914
Free energy at 298.15 K (Hartree): -404.36369
Heat capacity at 298.15 K (cal/mol K): 36.081
Atomization energy at 0 K (kcal/mol): -2040.336728374
Atomization energy at 298.15 K (kcal/mol): -2054.2291501251
Atomization enthalpy at 298.15 K (kcal/mol): -2066.676418649
Atomization free energy at 298.15 K (kcal/mol): -1891.3064784191