Molecule SMILES: CCNC1C(C)OC1=N
Rotational constants A, B, C (GHz): 2.39449, 1.14647, 0.85441
Dipole moment mu (Debye): 2.8142
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1426.1409
Zero-point vibrational energy (Hartree): 0.182036
Internal energy at 0 K (Hartree): -420.402256
Internal energy at 298.15 K (Hartree): -420.392411
Enthalpy at 298.15 K (Hartree): -420.391467
Free energy at 298.15 K (Hartree): -420.437512
Heat capacity at 298.15 K (cal/mol K): 35.738
Atomization energy at 0 K (kcal/mol): -1936.5222669231
Atomization energy at 298.15 K (kcal/mol): -1949.007813496
Atomization enthalpy at 298.15 K (kcal/mol): -1960.862713524
Atomization free energy at 298.15 K (kcal/mol): -1795.4036504401