Molecule SMILES: CC1CN=C(O1)C1CC1
Rotational constants A, B, C (GHz): 4.24649, 0.99333, 0.91362
Dipole moment mu (Debye): 1.164
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1365.7073
Zero-point vibrational energy (Hartree): 0.171859
Internal energy at 0 K (Hartree): -403.167033
Internal energy at 298.15 K (Hartree): -403.158309
Enthalpy at 298.15 K (Hartree): -403.157365
Free energy at 298.15 K (Hartree): -403.201679
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -1937.864508674
Atomization energy at 298.15 K (kcal/mol): -1950.165567601
Atomization enthalpy at 298.15 K (kcal/mol): -1961.4274716241
Atomization free energy at 298.15 K (kcal/mol): -1803.356699506