Molecule SMILES: OC1C=CC2N3CC12C3
Rotational constants A, B, C (GHz): 2.91041, 1.77578, 1.36897
Dipole moment mu (Debye): 2.9004
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 963.2664
Zero-point vibrational energy (Hartree): 0.14937
Internal energy at 0 K (Hartree): -401.834679
Internal energy at 298.15 K (Hartree): -401.827663
Enthalpy at 298.15 K (Hartree): -401.826718
Free energy at 298.15 K (Hartree): -401.865736
Heat capacity at 298.15 K (cal/mol K): 28.969
Atomization energy at 0 K (kcal/mol): -1729.652002402
Atomization energy at 298.15 K (kcal/mol): -1741.247741213
Atomization enthalpy at 298.15 K (kcal/mol): -1751.323025717
Atomization free energy at 298.15 K (kcal/mol): -1606.263025205