Molecule SMILES: c1c(n(cn1)C2CC2)O
Rotational constants A, B, C (GHz): 3.02047, 1.47986, 1.0502
Dipole moment mu (Debye): 3.2756
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1115.2039
Zero-point vibrational energy (Hartree): 0.137461
Internal energy at 0 K (Hartree): -418.019013
Internal energy at 298.15 K (Hartree): -418.011014
Enthalpy at 298.15 K (Hartree): -418.01007
Free energy at 298.15 K (Hartree): -418.052019
Heat capacity at 298.15 K (cal/mol K): 30.163
Atomization energy at 0 K (kcal/mol): -1696.719075064
Atomization energy at 298.15 K (kcal/mol): -1706.808792275
Atomization enthalpy at 298.15 K (kcal/mol): -1716.291708283
Atomization free energy at 298.15 K (kcal/mol): -1580.930486875