Molecule SMILES: N=CN1CCC=CC1=O
Rotational constants A, B, C (GHz): 2.60197, 1.58017, 1.01085
Dipole moment mu (Debye): 2.795
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1136.5482
Zero-point vibrational energy (Hartree): 0.138709
Internal energy at 0 K (Hartree): -418.062082
Internal energy at 298.15 K (Hartree): -418.054286
Enthalpy at 298.15 K (Hartree): -418.053342
Free energy at 298.15 K (Hartree): -418.094559
Heat capacity at 298.15 K (cal/mol K): 29.456
Atomization energy at 0 K (kcal/mol): -1723.745260185
Atomization energy at 298.15 K (kcal/mol): -1733.962361723
Atomization enthalpy at 298.15 K (kcal/mol): -1743.445277731
Atomization free energy at 298.15 K (kcal/mol): -1607.624719735