Molecule SMILES: COCC1(CO1)C(N)=O
Rotational constants A, B, C (GHz): 2.55835, 1.24956, 0.92033
Dipole moment mu (Debye): 4.6545
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1280.9608
Zero-point vibrational energy (Hartree): 0.14599
Internal energy at 0 K (Hartree): -476.217399
Internal energy at 298.15 K (Hartree): -476.207897
Enthalpy at 298.15 K (Hartree): -476.206952
Free energy at 298.15 K (Hartree): -476.252273
Heat capacity at 298.15 K (cal/mol K): 34.164
Atomization energy at 0 K (kcal/mol): -1696.4605413561
Atomization energy at 298.15 K (kcal/mol): -1706.4950377751
Atomization enthalpy at 298.15 K (kcal/mol): -1716.5703222791
Atomization free energy at 298.15 K (kcal/mol): -1574.954718668