Molecule SMILES: CCC1OC1(C)C(N)=O
Rotational constants A, B, C (GHz): 3.04502, 1.00213, 0.88272
Dipole moment mu (Debye): 2.4134
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1405.6124
Zero-point vibrational energy (Hartree): 0.168595
Internal energy at 0 K (Hartree): -440.31692
Internal energy at 298.15 K (Hartree): -440.306595
Enthalpy at 298.15 K (Hartree): -440.305651
Free energy at 298.15 K (Hartree): -440.352522
Heat capacity at 298.15 K (cal/mol K): 37.35
Atomization energy at 0 K (kcal/mol): -1895.2440973941
Atomization energy at 298.15 K (kcal/mol): -1906.5398869031
Atomization enthalpy at 298.15 K (kcal/mol): -1917.801790926
Atomization free energy at 298.15 K (kcal/mol): -1761.0801631581