Molecule SMILES: CCC1(CO)OC1C#N
Rotational constants A, B, C (GHz): 2.73173, 1.16071, 0.94086
Dipole moment mu (Debye): 2.784
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1265.6318
Zero-point vibrational energy (Hartree): 0.145553
Internal energy at 0 K (Hartree): -439.072401
Internal energy at 298.15 K (Hartree): -439.062655
Enthalpy at 298.15 K (Hartree): -439.061711
Free energy at 298.15 K (Hartree): -439.107495
Heat capacity at 298.15 K (cal/mol K): 34.703
Atomization energy at 0 K (kcal/mol): -1742.1488441371
Atomization energy at 298.15 K (kcal/mol): -1752.0308558691
Atomization enthalpy at 298.15 K (kcal/mol): -1762.1067678821
Atomization free energy at 298.15 K (kcal/mol): -1621.037097101