Molecule SMILES: c1c2n(c(n1)O)CC2
Rotational constants A, B, C (GHz): 4.10328, 2.15442, 1.4385
Dipole moment mu (Debye): 2.6559
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 816.2603
Zero-point vibrational energy (Hartree): 0.109978
Internal energy at 0 K (Hartree): -378.723978
Internal energy at 298.15 K (Hartree): -378.71755
Enthalpy at 298.15 K (Hartree): -378.716606
Free energy at 298.15 K (Hartree): -378.754766
Heat capacity at 298.15 K (cal/mol K): 24.15
Atomization energy at 0 K (kcal/mol): -1415.772628111
Atomization energy at 298.15 K (kcal/mol): -1424.1818762201
Atomization enthalpy at 298.15 K (kcal/mol): -1431.886431722
Atomization free energy at 298.15 K (kcal/mol): -1321.0903051371