Molecule SMILES: O=C1NC2CCC2C=C1
Rotational constants A, B, C (GHz): 3.42206, 1.41397, 1.14301
Dipole moment mu (Debye): 4.2469
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1080.2223
Zero-point vibrational energy (Hartree): 0.150872
Internal energy at 0 K (Hartree): -401.988042
Internal energy at 298.15 K (Hartree): -401.98072
Enthalpy at 298.15 K (Hartree): -401.979776
Free energy at 298.15 K (Hartree): -402.019919
Heat capacity at 298.15 K (cal/mol K): 29.067
Atomization energy at 0 K (kcal/mol): -1825.888665169
Atomization energy at 298.15 K (kcal/mol): -1837.292386226
Atomization enthalpy at 298.15 K (kcal/mol): -1847.368298239
Atomization free energy at 298.15 K (kcal/mol): -1703.014245352