Molecule SMILES: CC1(C)OC2=NCCC12
Rotational constants A, B, C (GHz): 3.25374, 1.33446, 1.22261
Dipole moment mu (Debye): 3.9051
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1124.1394
Zero-point vibrational energy (Hartree): 0.171083
Internal energy at 0 K (Hartree): -403.144621
Internal energy at 298.15 K (Hartree): -403.136246
Enthalpy at 298.15 K (Hartree): -403.135302
Free energy at 298.15 K (Hartree): -403.177072
Heat capacity at 298.15 K (cal/mol K): 32.904
Atomization energy at 0 K (kcal/mol): -1923.800776966
Atomization energy at 298.15 K (kcal/mol): -1936.320836534
Atomization enthalpy at 298.15 K (kcal/mol): -1947.582740557
Atomization free energy at 298.15 K (kcal/mol): -1787.915585543