Molecule SMILES: c1cn2c(c1C=O)CC2
Rotational constants A, B, C (GHz): 3.78986, 1.24889, 0.9507
Dipole moment mu (Debye): 5.9802
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1179.116
Zero-point vibrational energy (Hartree): 0.126062
Internal energy at 0 K (Hartree): -400.768152
Internal energy at 298.15 K (Hartree): -400.760677
Enthalpy at 298.15 K (Hartree): -400.759733
Free energy at 298.15 K (Hartree): -400.800629
Heat capacity at 298.15 K (cal/mol K): 27.688
Atomization energy at 0 K (kcal/mol): -1688.2483310731
Atomization energy at 298.15 K (kcal/mol): -1697.778937765
Atomization enthalpy at 298.15 K (kcal/mol): -1706.668857768
Atomization free energy at 298.15 K (kcal/mol): -1579.1213784281