Molecule SMILES: O=C1CN2CC2CC=C1
Rotational constants A, B, C (GHz): 2.59671, 1.67185, 1.20951
Dipole moment mu (Debye): 3.7632
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1045.1697
Zero-point vibrational energy (Hartree): 0.14934
Internal energy at 0 K (Hartree): -401.939129
Internal energy at 298.15 K (Hartree): -401.931484
Enthalpy at 298.15 K (Hartree): -401.93054
Free energy at 298.15 K (Hartree): -401.971382
Heat capacity at 298.15 K (cal/mol K): 29.696
Atomization energy at 0 K (kcal/mol): -1795.195317452
Atomization energy at 298.15 K (kcal/mol): -1806.3963531021
Atomization enthalpy at 298.15 K (kcal/mol): -1816.472265115
Atomization free energy at 298.15 K (kcal/mol): -1672.556841019