Molecule SMILES: c1c(nco1)N2CC2
Rotational constants A, B, C (GHz): 6.30481, 1.51368, 1.34836
Dipole moment mu (Debye): 0.2887
Isotropic polarizability alpha (Bohr^3): 63.61
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 888.5019
Zero-point vibrational energy (Hartree): 0.109112
Internal energy at 0 K (Hartree): -378.714238
Internal energy at 298.15 K (Hartree): -378.707859
Enthalpy at 298.15 K (Hartree): -378.706915
Free energy at 298.15 K (Hartree): -378.745486
Heat capacity at 298.15 K (cal/mol K): 23.598
Atomization energy at 0 K (kcal/mol): -1409.6606904511
Atomization energy at 298.15 K (kcal/mol): -1418.100686501
Atomization enthalpy at 298.15 K (kcal/mol): -1425.805242003
Atomization free energy at 298.15 K (kcal/mol): -1315.267021617