Molecule SMILES: O=C1CC2CC=CCN12
Rotational constants A, B, C (GHz): 3.025, 1.53937, 1.13253
Dipole moment mu (Debye): 3.7557
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1076.5275
Zero-point vibrational energy (Hartree): 0.15034
Internal energy at 0 K (Hartree): -401.986895
Internal energy at 298.15 K (Hartree): -401.979503
Enthalpy at 298.15 K (Hartree): -401.978559
Free energy at 298.15 K (Hartree): -402.01895
Heat capacity at 298.15 K (cal/mol K): 28.784
Atomization energy at 0 K (kcal/mol): -1825.1689123461
Atomization energy at 298.15 K (kcal/mol): -1836.5287077731
Atomization enthalpy at 298.15 K (kcal/mol): -1846.604619786
Atomization free energy at 298.15 K (kcal/mol): -1702.4061891311