Molecule SMILES: O=C1CC2OC1C2C#N
Rotational constants A, B, C (GHz): 4.13231, 1.19552, 1.10952
Dipole moment mu (Debye): 3.1416
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1062.9183
Zero-point vibrational energy (Hartree): 0.101541
Internal energy at 0 K (Hartree): -436.68104
Internal energy at 298.15 K (Hartree): -436.674027
Enthalpy at 298.15 K (Hartree): -436.673083
Free energy at 298.15 K (Hartree): -436.712738
Heat capacity at 298.15 K (cal/mol K): 26.56
Atomization energy at 0 K (kcal/mol): -1497.2515342161
Atomization energy at 298.15 K (kcal/mol): -1505.294317069
Atomization enthalpy at 298.15 K (kcal/mol): -1512.998245062
Atomization free energy at 298.15 K (kcal/mol): -1400.75069016