Molecule SMILES: O=C1NCC11CCC=C1
Rotational constants A, B, C (GHz): 3.12494, 1.30834, 1.21035
Dipole moment mu (Debye): 3.5169
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1099.1083
Zero-point vibrational energy (Hartree): 0.149375
Internal energy at 0 K (Hartree): -401.984153
Internal energy at 298.15 K (Hartree): -401.976188
Enthalpy at 298.15 K (Hartree): -401.975243
Free energy at 298.15 K (Hartree): -402.017098
Heat capacity at 298.15 K (cal/mol K): 30.065
Atomization energy at 0 K (kcal/mol): -1823.448282668
Atomization energy at 298.15 K (kcal/mol): -1834.448515438
Atomization enthalpy at 298.15 K (kcal/mol): -1844.523799942
Atomization free energy at 298.15 K (kcal/mol): -1701.244042463