Molecule SMILES: C(c1c(onn1)C#N)O
Rotational constants A, B, C (GHz): 2.24163, 1.76555, 0.99682
Dipole moment mu (Debye): 2.7556
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2968
LUMO energy (Hartree): -0.0919
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1066.2701
Zero-point vibrational energy (Hartree): 0.076898
Internal energy at 0 K (Hartree): -468.777101
Internal energy at 298.15 K (Hartree): -468.769256
Enthalpy at 298.15 K (Hartree): -468.768312
Free energy at 298.15 K (Hartree): -468.810566
Heat capacity at 298.15 K (cal/mol K): 27.153
Atomization energy at 0 K (kcal/mol): -1260.3223335771
Atomization energy at 298.15 K (kcal/mol): -1266.064668436
Atomization enthalpy at 298.15 K (kcal/mol): -1272.582604419
Atomization free energy at 298.15 K (kcal/mol): -1177.6850458581