Molecule SMILES: CN=C1CC(=O)CCO1
Rotational constants A, B, C (GHz): 3.18508, 1.17341, 0.93016
Dipole moment mu (Debye): 3.3128
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1265.5382
Zero-point vibrational energy (Hartree): 0.146878
Internal energy at 0 K (Hartree): -439.119127
Internal energy at 298.15 K (Hartree): -439.110218
Enthalpy at 298.15 K (Hartree): -439.109274
Free energy at 298.15 K (Hartree): -439.154483
Heat capacity at 298.15 K (cal/mol K): 31.862
Atomization energy at 0 K (kcal/mol): -1771.469829671
Atomization energy at 298.15 K (kcal/mol): -1781.877066436
Atomization enthalpy at 298.15 K (kcal/mol): -1791.952978449
Atomization free energy at 298.15 K (kcal/mol): -1650.522489993