Molecule SMILES: OC1C=C2CCN3C1C23
Rotational constants A, B, C (GHz): 2.99186, 1.70454, 1.56259
Dipole moment mu (Debye): 2.016
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 928.4941
Zero-point vibrational energy (Hartree): 0.14983
Internal energy at 0 K (Hartree): -401.877743
Internal energy at 298.15 K (Hartree): -401.870754
Enthalpy at 298.15 K (Hartree): -401.86981
Free energy at 298.15 K (Hartree): -401.908855
Heat capacity at 298.15 K (cal/mol K): 28.735
Atomization energy at 0 K (kcal/mol): -1756.6750499781
Atomization energy at 298.15 K (kcal/mol): -1768.2877315321
Atomization enthalpy at 298.15 K (kcal/mol): -1778.363643545
Atomization free energy at 298.15 K (kcal/mol): -1633.3205857761