Molecule SMILES: O=CC1=CCCC11CN1
Rotational constants A, B, C (GHz): 2.45685, 1.69324, 1.10015
Dipole moment mu (Debye): 3.5808
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1099.7385
Zero-point vibrational energy (Hartree): 0.148716
Internal energy at 0 K (Hartree): -401.953218
Internal energy at 298.15 K (Hartree): -401.9452
Enthalpy at 298.15 K (Hartree): -401.944256
Free energy at 298.15 K (Hartree): -401.986035
Heat capacity at 298.15 K (cal/mol K): 30.388
Atomization energy at 0 K (kcal/mol): -1804.0362917531
Atomization energy at 298.15 K (kcal/mol): -1815.003266546
Atomization enthalpy at 298.15 K (kcal/mol): -1825.079178559
Atomization free energy at 298.15 K (kcal/mol): -1681.7517303961