Molecule SMILES: OC1CCC2=NOC=C12
Rotational constants A, B, C (GHz): 3.06997, 1.54368, 1.13511
Dipole moment mu (Debye): 1.794
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1040.5417
Zero-point vibrational energy (Hartree): 0.126402
Internal energy at 0 K (Hartree): -437.880672
Internal energy at 298.15 K (Hartree): -437.873456
Enthalpy at 298.15 K (Hartree): -437.872512
Free energy at 298.15 K (Hartree): -437.912496
Heat capacity at 298.15 K (cal/mol K): 27.842
Atomization energy at 0 K (kcal/mol): -1622.17979099
Atomization energy at 298.15 K (kcal/mol): -1631.872295004
Atomization enthalpy at 298.15 K (kcal/mol): -1640.762215007
Atomization free energy at 298.15 K (kcal/mol): -1512.387051296