Molecule SMILES: O=C1CCC2(CN2)C=C1
Rotational constants A, B, C (GHz): 3.99971, 1.16803, 0.99642
Dipole moment mu (Debye): 3.5936
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1186.4848
Zero-point vibrational energy (Hartree): 0.149472
Internal energy at 0 K (Hartree): -401.959823
Internal energy at 298.15 K (Hartree): -401.952165
Enthalpy at 298.15 K (Hartree): -401.951221
Free energy at 298.15 K (Hartree): -401.992068
Heat capacity at 298.15 K (cal/mol K): 30.08
Atomization energy at 0 K (kcal/mol): -1808.180988698
Atomization energy at 298.15 K (kcal/mol): -1819.3738667311
Atomization enthalpy at 298.15 K (kcal/mol): -1829.449778744
Atomization free energy at 298.15 K (kcal/mol): -1685.5374921931