Molecule SMILES: CCOC1=NCC(C)N1
Rotational constants A, B, C (GHz): 4.29308, 0.85762, 0.79039
Dipole moment mu (Debye): 1.5963
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1555.4479
Zero-point vibrational energy (Hartree): 0.183319
Internal energy at 0 K (Hartree): -420.436482
Internal energy at 298.15 K (Hartree): -420.426988
Enthalpy at 298.15 K (Hartree): -420.426044
Free energy at 298.15 K (Hartree): -420.471357
Heat capacity at 298.15 K (cal/mol K): 34.781
Atomization energy at 0 K (kcal/mol): -1957.9993899571
Atomization energy at 298.15 K (kcal/mol): -1970.7051921891
Atomization enthalpy at 298.15 K (kcal/mol): -1982.560092217
Atomization free energy at 298.15 K (kcal/mol): -1816.6416925451