Molecule SMILES: CC1N=C(C)OC1(C)C
Rotational constants A, B, C (GHz): 2.23046, 1.48582, 1.16058
Dipole moment mu (Debye): 1.4135
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1213.2053
Zero-point vibrational energy (Hartree): 0.192465
Internal energy at 0 K (Hartree): -404.396463
Internal energy at 298.15 K (Hartree): -404.386508
Enthalpy at 298.15 K (Hartree): -404.385563
Free energy at 298.15 K (Hartree): -404.43103
Heat capacity at 298.15 K (cal/mol K): 37.565
Atomization energy at 0 K (kcal/mol): -2081.49127863
Atomization energy at 298.15 K (kcal/mol): -2094.796979466
Atomization enthalpy at 298.15 K (kcal/mol): -2107.24424799
Atomization free energy at 298.15 K (kcal/mol): -1933.562934479