Molecule SMILES: CC1N=C(C)OC11CC1
Rotational constants A, B, C (GHz): 2.53897, 1.5044, 1.08246
Dipole moment mu (Debye): 1.2202
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1187.621
Zero-point vibrational energy (Hartree): 0.170184
Internal energy at 0 K (Hartree): -403.167652
Internal energy at 298.15 K (Hartree): -403.158706
Enthalpy at 298.15 K (Hartree): -403.157762
Free energy at 298.15 K (Hartree): -403.201548
Heat capacity at 298.15 K (cal/mol K): 33.845
Atomization energy at 0 K (kcal/mol): -1938.252936745
Atomization energy at 298.15 K (kcal/mol): -1950.414688674
Atomization enthalpy at 298.15 K (kcal/mol): -1961.676592697
Atomization free energy at 298.15 K (kcal/mol): -1803.274495827