Molecule SMILES: CC1CN2C3CC2C13O
Rotational constants A, B, C (GHz): 2.69156, 1.86131, 1.35219
Dipole moment mu (Debye): 2.0396
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1003.3831
Zero-point vibrational energy (Hartree): 0.171978
Internal energy at 0 K (Hartree): -403.092592
Internal energy at 298.15 K (Hartree): -403.084804
Enthalpy at 298.15 K (Hartree): -403.08386
Free energy at 298.15 K (Hartree): -403.124303
Heat capacity at 298.15 K (cal/mol K): 31.709
Atomization energy at 0 K (kcal/mol): -1891.1521112051
Atomization energy at 298.15 K (kcal/mol): -1904.0405185561
Atomization enthalpy at 298.15 K (kcal/mol): -1915.302422579
Atomization free energy at 298.15 K (kcal/mol): -1754.802563122