Molecule SMILES: NC12COCC1C2C#N
Rotational constants A, B, C (GHz): 2.3194, 1.66891, 1.32353
Dipole moment mu (Debye): 5.1999
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1018.2547
Zero-point vibrational energy (Hartree): 0.13767
Internal energy at 0 K (Hartree): -418.004087
Internal energy at 298.15 K (Hartree): -417.99606
Enthalpy at 298.15 K (Hartree): -417.995116
Free energy at 298.15 K (Hartree): -418.036484
Heat capacity at 298.15 K (cal/mol K): 30.543
Atomization energy at 0 K (kcal/mol): -1687.3528757301
Atomization energy at 298.15 K (kcal/mol): -1697.425022689
Atomization enthalpy at 298.15 K (kcal/mol): -1706.907938697
Atomization free energy at 298.15 K (kcal/mol): -1571.18213456