Molecule SMILES: c1c(cn(n1)C2CC2)O
Rotational constants A, B, C (GHz): 4.31529, 1.0392, 0.89783
Dipole moment mu (Debye): 3.4833
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1284.3115
Zero-point vibrational energy (Hartree): 0.136976
Internal energy at 0 K (Hartree): -417.998099
Internal energy at 298.15 K (Hartree): -417.990012
Enthalpy at 298.15 K (Hartree): -417.989068
Free energy at 298.15 K (Hartree): -418.031775
Heat capacity at 298.15 K (cal/mol K): 30.425
Atomization energy at 0 K (kcal/mol): -1683.595351838
Atomization energy at 298.15 K (kcal/mol): -1693.629848257
Atomization enthalpy at 298.15 K (kcal/mol): -1703.112764265
Atomization free energy at 298.15 K (kcal/mol): -1568.227194679