Molecule SMILES: COCC(OC=N)C=O
Rotational constants A, B, C (GHz): 2.24524, 1.15382, 0.95335
Dipole moment mu (Debye): 3.5851
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1310.3328
Zero-point vibrational energy (Hartree): 0.14406
Internal energy at 0 K (Hartree): -476.203581
Internal energy at 298.15 K (Hartree): -476.193377
Enthalpy at 298.15 K (Hartree): -476.192433
Free energy at 298.15 K (Hartree): -476.240046
Heat capacity at 298.15 K (cal/mol K): 34.361
Atomization energy at 0 K (kcal/mol): -1687.7896219941
Atomization energy at 298.15 K (kcal/mol): -1697.383607095
Atomization enthalpy at 298.15 K (kcal/mol): -1707.459519108
Atomization free energy at 298.15 K (kcal/mol): -1567.2821661251