Molecule SMILES: CC(C)OC1=NCCN1
Rotational constants A, B, C (GHz): 3.91543, 0.94189, 0.85434
Dipole moment mu (Debye): 1.4738
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1456.6214
Zero-point vibrational energy (Hartree): 0.183356
Internal energy at 0 K (Hartree): -420.436693
Internal energy at 298.15 K (Hartree): -420.427272
Enthalpy at 298.15 K (Hartree): -420.426328
Free energy at 298.15 K (Hartree): -420.471239
Heat capacity at 298.15 K (cal/mol K): 34.779
Atomization energy at 0 K (kcal/mol): -1958.131794356
Atomization energy at 298.15 K (kcal/mol): -1970.883404745
Atomization enthalpy at 298.15 K (kcal/mol): -1982.738304773
Atomization free energy at 298.15 K (kcal/mol): -1816.567646483