Molecule SMILES: c1cnoc1N2CC2
Rotational constants A, B, C (GHz): 6.17915, 1.56344, 1.31442
Dipole moment mu (Debye): 3.7398
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 893.2213
Zero-point vibrational energy (Hartree): 0.108601
Internal energy at 0 K (Hartree): -378.68213
Internal energy at 298.15 K (Hartree): -378.675636
Enthalpy at 298.15 K (Hartree): -378.674691
Free energy at 298.15 K (Hartree): -378.713461
Heat capacity at 298.15 K (cal/mol K): 23.86
Atomization energy at 0 K (kcal/mol): -1389.512631479
Atomization energy at 298.15 K (kcal/mol): -1397.880463994
Atomization enthalpy at 298.15 K (kcal/mol): -1405.584391987
Atomization free energy at 298.15 K (kcal/mol): -1295.171045892