Molecule SMILES: O=C1COCOC1C#N
Rotational constants A, B, C (GHz): 2.20389, 1.7158, 1.21167
Dipole moment mu (Debye): 2.4968
Isotropic polarizability alpha (Bohr^3): 61.62
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1009.7577
Zero-point vibrational energy (Hartree): 0.100935
Internal energy at 0 K (Hartree): -473.829344
Internal energy at 298.15 K (Hartree): -473.821559
Enthalpy at 298.15 K (Hartree): -473.820615
Free energy at 298.15 K (Hartree): -473.862353
Heat capacity at 298.15 K (cal/mol K): 27.805
Atomization energy at 0 K (kcal/mol): -1453.6377761891
Atomization energy at 298.15 K (kcal/mol): -1461.195494585
Atomization enthalpy at 298.15 K (kcal/mol): -1468.899422578
Atomization free energy at 298.15 K (kcal/mol): -1357.70357276