Molecule SMILES: CCC1N=C(C)OC1=O
Rotational constants A, B, C (GHz): 2.34362, 1.37581, 0.91608
Dipole moment mu (Debye): 2.266
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1290.8161
Zero-point vibrational energy (Hartree): 0.146771
Internal energy at 0 K (Hartree): -439.157098
Internal energy at 298.15 K (Hartree): -439.14811
Enthalpy at 298.15 K (Hartree): -439.147166
Free energy at 298.15 K (Hartree): -439.191157
Heat capacity at 298.15 K (cal/mol K): 32.409
Atomization energy at 0 K (kcal/mol): -1795.2969739101
Atomization energy at 298.15 K (kcal/mol): -1805.654637464
Atomization enthalpy at 298.15 K (kcal/mol): -1815.730549477
Atomization free energy at 298.15 K (kcal/mol): -1673.535755059