Molecule SMILES: OC1C=C2CN3CC1C23
Rotational constants A, B, C (GHz): 3.431, 1.65863, 1.43461
Dipole moment mu (Debye): 1.6442
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 939.029
Zero-point vibrational energy (Hartree): 0.149777
Internal energy at 0 K (Hartree): -401.863765
Internal energy at 298.15 K (Hartree): -401.856874
Enthalpy at 298.15 K (Hartree): -401.85593
Free energy at 298.15 K (Hartree): -401.894671
Heat capacity at 298.15 K (cal/mol K): 28.548
Atomization energy at 0 K (kcal/mol): -1747.9037291761
Atomization energy at 298.15 K (kcal/mol): -1759.5779066121
Atomization enthalpy at 298.15 K (kcal/mol): -1769.653818625
Atomization free energy at 298.15 K (kcal/mol): -1624.4199981201