Molecule SMILES: CC1(CCN=COC1)C
Rotational constants A, B, C (GHz): 2.53967, 1.43592, 1.17796
Dipole moment mu (Debye): 2.2085
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1163.1441
Zero-point vibrational energy (Hartree): 0.194768
Internal energy at 0 K (Hartree): -404.362531
Internal energy at 298.15 K (Hartree): -404.353364
Enthalpy at 298.15 K (Hartree): -404.35242
Free energy at 298.15 K (Hartree): -404.396139
Heat capacity at 298.15 K (cal/mol K): 35.364
Atomization energy at 0 K (kcal/mol): -2060.198643242
Atomization energy at 298.15 K (kcal/mol): -2073.9988211701
Atomization enthalpy at 298.15 K (kcal/mol): -2086.446717203
Atomization free energy at 298.15 K (kcal/mol): -1911.6685179601