Molecule SMILES: CC(C)(C)OC=NC
Rotational constants A, B, C (GHz): 4.10756, 1.01081, 0.99776
Dipole moment mu (Debye): 3.1018
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1331.5201
Zero-point vibrational energy (Hartree): 0.184683
Internal energy at 0 K (Hartree): -366.272608
Internal energy at 298.15 K (Hartree): -366.262339
Enthalpy at 298.15 K (Hartree): -366.261395
Free energy at 298.15 K (Hartree): -366.307468
Heat capacity at 298.15 K (cal/mol K): 36.931
Atomization energy at 0 K (kcal/mol): -1907.619202383
Atomization energy at 298.15 K (kcal/mol): -1919.83868514
Atomization enthalpy at 298.15 K (kcal/mol): -1931.694212677
Atomization free energy at 298.15 K (kcal/mol): -1769.001836774