Molecule SMILES: NC1C=CCOC1C#N
Rotational constants A, B, C (GHz): 2.85932, 1.42234, 1.07824
Dipole moment mu (Debye): 5.8486
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1111.8732
Zero-point vibrational energy (Hartree): 0.137395
Internal energy at 0 K (Hartree): -418.007352
Internal energy at 298.15 K (Hartree): -417.99906
Enthalpy at 298.15 K (Hartree): -417.998116
Free energy at 298.15 K (Hartree): -418.04016
Heat capacity at 298.15 K (cal/mol K): 31.088
Atomization energy at 0 K (kcal/mol): -1689.4016926151
Atomization energy at 298.15 K (kcal/mol): -1699.307549689
Atomization enthalpy at 298.15 K (kcal/mol): -1708.790465697
Atomization free energy at 298.15 K (kcal/mol): -1573.488857644