Molecule SMILES: OC1CCC2=C1NC=C2
Rotational constants A, B, C (GHz): 2.92531, 1.57849, 1.12411
Dipole moment mu (Debye): 1.2917
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1080.4587
Zero-point vibrational energy (Hartree): 0.151019
Internal energy at 0 K (Hartree): -401.9899
Internal energy at 298.15 K (Hartree): -401.982288
Enthalpy at 298.15 K (Hartree): -401.981344
Free energy at 298.15 K (Hartree): -402.022014
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1827.054576891
Atomization energy at 298.15 K (kcal/mol): -1838.2763203381
Atomization enthalpy at 298.15 K (kcal/mol): -1848.352232351
Atomization free energy at 298.15 K (kcal/mol): -1704.3288767071