Molecule SMILES: O=CCC1COC1C#N
Rotational constants A, B, C (GHz): 2.79487, 1.01435, 0.80492
Dipole moment mu (Debye): 2.9665
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1358.3062
Zero-point vibrational energy (Hartree): 0.122749
Internal energy at 0 K (Hartree): -437.875428
Internal energy at 298.15 K (Hartree): -437.866494
Enthalpy at 298.15 K (Hartree): -437.86555
Free energy at 298.15 K (Hartree): -437.910943
Heat capacity at 298.15 K (cal/mol K): 30.335
Atomization energy at 0 K (kcal/mol): -1618.8891337941
Atomization energy at 298.15 K (kcal/mol): -1627.503577346
Atomization enthalpy at 298.15 K (kcal/mol): -1636.393497349
Atomization free energy at 298.15 K (kcal/mol): -1511.412529819