Molecule SMILES: CC1(C)OC=NC1CO
Rotational constants A, B, C (GHz): 2.45396, 1.35306, 1.10515
Dipole moment mu (Debye): 2.5118
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1185.4256
Zero-point vibrational energy (Hartree): 0.170513
Internal energy at 0 K (Hartree): -440.306789
Internal energy at 298.15 K (Hartree): -440.297528
Enthalpy at 298.15 K (Hartree): -440.296584
Free energy at 298.15 K (Hartree): -440.341319
Heat capacity at 298.15 K (cal/mol K): 34.709
Atomization energy at 0 K (kcal/mol): -1888.886803715
Atomization energy at 298.15 K (kcal/mol): -1900.8502628
Atomization enthalpy at 298.15 K (kcal/mol): -1912.112166823
Atomization free energy at 298.15 K (kcal/mol): -1754.050179831