Molecule SMILES: CCC1=CN=CC(=N)O1
Rotational constants A, B, C (GHz): 2.8588, 1.34063, 0.96747
Dipole moment mu (Debye): 1.9002
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1586
Electronic spatial extent r2 (Bohr^2): 1218.4548
Zero-point vibrational energy (Hartree): 0.1367
Internal energy at 0 K (Hartree): -418.035877
Internal energy at 298.15 K (Hartree): -418.027633
Enthalpy at 298.15 K (Hartree): -418.026689
Free energy at 298.15 K (Hartree): -418.069311
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1707.3013868401
Atomization energy at 298.15 K (kcal/mol): -1717.237364346
Atomization enthalpy at 298.15 K (kcal/mol): -1726.720280354
Atomization free energy at 298.15 K (kcal/mol): -1591.7813725031