Molecule SMILES: COC1=NCC(C)N1
Rotational constants A, B, C (GHz): 4.66255, 1.38877, 1.22921
Dipole moment mu (Debye): 1.5847
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1044.8456
Zero-point vibrational energy (Hartree): 0.15509
Internal energy at 0 K (Hartree): -381.142643
Internal energy at 298.15 K (Hartree): -381.134447
Enthalpy at 298.15 K (Hartree): -381.133503
Free energy at 298.15 K (Hartree): -381.175308
Heat capacity at 298.15 K (cal/mol K): 29.823
Atomization energy at 0 K (kcal/mol): -1677.803443768
Atomization energy at 298.15 K (kcal/mol): -1688.6574669411
Atomization enthalpy at 298.15 K (kcal/mol): -1698.734006463
Atomization free energy at 298.15 K (kcal/mol): -1557.557031643