Molecule SMILES: N=C(CC=O)OC1CC1
Rotational constants A, B, C (GHz): 5.92522, 0.69962, 0.65841
Dipole moment mu (Debye): 4.8145
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1674.9513
Zero-point vibrational energy (Hartree): 0.145145
Internal energy at 0 K (Hartree): -439.079611
Internal energy at 298.15 K (Hartree): -439.07019
Enthalpy at 298.15 K (Hartree): -439.069246
Free energy at 298.15 K (Hartree): -439.115643
Heat capacity at 298.15 K (cal/mol K): 33.074
Atomization energy at 0 K (kcal/mol): -1746.673184027
Atomization energy at 298.15 K (kcal/mol): -1756.7591361841
Atomization enthalpy at 298.15 K (kcal/mol): -1766.8350481971
Atomization free energy at 298.15 K (kcal/mol): -1626.150040433