Molecule SMILES: CC1CN=C(C)OC1C
Rotational constants A, B, C (GHz): 2.85755, 1.29036, 1.04529
Dipole moment mu (Debye): 1.9295
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1258.9477
Zero-point vibrational energy (Hartree): 0.194075
Internal energy at 0 K (Hartree): -404.387043
Internal energy at 298.15 K (Hartree): -404.377473
Enthalpy at 298.15 K (Hartree): -404.376529
Free energy at 298.15 K (Hartree): -404.421022
Heat capacity at 298.15 K (cal/mol K): 36.119
Atomization energy at 0 K (kcal/mol): -2075.58014385
Atomization energy at 298.15 K (kcal/mol): -2089.1274356511
Atomization enthalpy at 298.15 K (kcal/mol): -2101.575331684
Atomization free energy at 298.15 K (kcal/mol): -1927.282824407