Molecule SMILES: N=COCC1(CC1)C=O
Rotational constants A, B, C (GHz): 2.68667, 1.13057, 0.91814
Dipole moment mu (Debye): 3.9445
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1303.9574
Zero-point vibrational energy (Hartree): 0.14604
Internal energy at 0 K (Hartree): -439.078619
Internal energy at 298.15 K (Hartree): -439.069335
Enthalpy at 298.15 K (Hartree): -439.068391
Free energy at 298.15 K (Hartree): -439.113788
Heat capacity at 298.15 K (cal/mol K): 32.966
Atomization energy at 0 K (kcal/mol): -1746.050695099
Atomization energy at 298.15 K (kcal/mol): -1756.2226159891
Atomization enthalpy at 298.15 K (kcal/mol): -1766.298528002
Atomization free energy at 298.15 K (kcal/mol): -1624.986011238