Molecule SMILES: CN=C1OC2CC3C2C13
Rotational constants A, B, C (GHz): 4.01974, 1.33441, 1.20251
Dipole moment mu (Debye): 2.7708
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1083.2973
Zero-point vibrational energy (Hartree): 0.149237
Internal energy at 0 K (Hartree): -401.932742
Internal energy at 298.15 K (Hartree): -401.925277
Enthalpy at 298.15 K (Hartree): -401.924333
Free energy at 298.15 K (Hartree): -401.965354
Heat capacity at 298.15 K (cal/mol K): 28.764
Atomization energy at 0 K (kcal/mol): -1791.187417469
Atomization energy at 298.15 K (kcal/mol): -1802.501404739
Atomization enthalpy at 298.15 K (kcal/mol): -1812.577316752
Atomization free energy at 298.15 K (kcal/mol): -1668.774216767