Molecule SMILES: CCC1CN=C(C)O1
Rotational constants A, B, C (GHz): 3.79686, 1.45807, 1.14138
Dipole moment mu (Debye): 1.4525
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1099.7766
Zero-point vibrational energy (Hartree): 0.165451
Internal energy at 0 K (Hartree): -365.10112
Internal energy at 298.15 K (Hartree): -365.092543
Enthalpy at 298.15 K (Hartree): -365.091598
Free energy at 298.15 K (Hartree): -365.13478
Heat capacity at 298.15 K (cal/mol K): 30.768
Atomization energy at 0 K (kcal/mol): -1800.351558905
Atomization energy at 298.15 K (kcal/mol): -1811.855681402
Atomization enthalpy at 298.15 K (kcal/mol): -1822.52458942
Atomization free energy at 298.15 K (kcal/mol): -1674.352144268