Molecule SMILES: c1c2n(c(=O)[nH]1)CC2
Rotational constants A, B, C (GHz): 4.032, 2.19185, 1.44668
Dipole moment mu (Debye): 4.2372
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.1864
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 811.329
Zero-point vibrational energy (Hartree): 0.109637
Internal energy at 0 K (Hartree): -378.740893
Internal energy at 298.15 K (Hartree): -378.734218
Enthalpy at 298.15 K (Hartree): -378.733274
Free energy at 298.15 K (Hartree): -378.772787
Heat capacity at 298.15 K (cal/mol K): 24.496
Atomization energy at 0 K (kcal/mol): -1426.3869428461
Atomization energy at 298.15 K (kcal/mol): -1434.6411962321
Atomization enthalpy at 298.15 K (kcal/mol): -1442.345751734
Atomization free energy at 298.15 K (kcal/mol): -1332.398644826