Molecule SMILES: CN1CC=CCCC1=O
Rotational constants A, B, C (GHz): 2.477, 1.56897, 1.03925
Dipole moment mu (Debye): 3.4411
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1176.1064
Zero-point vibrational energy (Hartree): 0.172467
Internal energy at 0 K (Hartree): -403.181326
Internal energy at 298.15 K (Hartree): -403.172536
Enthalpy at 298.15 K (Hartree): -403.171592
Free energy at 298.15 K (Hartree): -403.215121
Heat capacity at 298.15 K (cal/mol K): 32.85
Atomization energy at 0 K (kcal/mol): -1946.8334948111
Atomization energy at 298.15 K (kcal/mol): -1959.093138144
Atomization enthalpy at 298.15 K (kcal/mol): -1970.355042167
Atomization free energy at 298.15 K (kcal/mol): -1811.791675484