Molecule SMILES: c1c2n(c(n1)C=O)CC2
Rotational constants A, B, C (GHz): 3.81372, 1.30068, 0.98201
Dipole moment mu (Debye): 6.8928
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1134.4761
Zero-point vibrational energy (Hartree): 0.114494
Internal energy at 0 K (Hartree): -416.818351
Internal energy at 298.15 K (Hartree): -416.811125
Enthalpy at 298.15 K (Hartree): -416.810181
Free energy at 298.15 K (Hartree): -416.850446
Heat capacity at 298.15 K (cal/mol K): 26.44
Atomization energy at 0 K (kcal/mol): -1571.14448402
Atomization energy at 298.15 K (kcal/mol): -1579.9421602001
Atomization enthalpy at 298.15 K (kcal/mol): -1588.239084198
Atomization free energy at 298.15 K (kcal/mol): -1468.155196904