Molecule SMILES: CC1N2C3C2(C)CC13O
Rotational constants A, B, C (GHz): 2.54855, 1.59005, 1.28948
Dipole moment mu (Debye): 2.2445
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1082.5162
Zero-point vibrational energy (Hartree): 0.169724
Internal energy at 0 K (Hartree): -403.093442
Internal energy at 298.15 K (Hartree): -403.084757
Enthalpy at 298.15 K (Hartree): -403.083813
Free energy at 298.15 K (Hartree): -403.12598
Heat capacity at 298.15 K (cal/mol K): 34.285
Atomization energy at 0 K (kcal/mol): -1891.685493855
Atomization energy at 298.15 K (kcal/mol): -1904.0110256331
Atomization enthalpy at 298.15 K (kcal/mol): -1915.272929656
Atomization free energy at 298.15 K (kcal/mol): -1755.8548957151