Molecule SMILES: CC(C)N=C1OC2CC12
Rotational constants A, B, C (GHz): 3.76121, 1.03438, 1.01759
Dipole moment mu (Debye): 2.1454
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1299.1119
Zero-point vibrational energy (Hartree): 0.169834
Internal energy at 0 K (Hartree): -403.118606
Internal energy at 298.15 K (Hartree): -403.109641
Enthalpy at 298.15 K (Hartree): -403.108697
Free energy at 298.15 K (Hartree): -403.152512
Heat capacity at 298.15 K (cal/mol K): 33.903
Atomization energy at 0 K (kcal/mol): -1907.476130331
Atomization energy at 298.15 K (kcal/mol): -1919.6259595891
Atomization enthalpy at 298.15 K (kcal/mol): -1930.887863612
Atomization free energy at 298.15 K (kcal/mol): -1772.503964503