Molecule SMILES: CC1C(C#C)N1C(N)=O
Rotational constants A, B, C (GHz): 2.10463, 1.6024, 1.17898
Dipole moment mu (Debye): 3.0638
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1102.097
Zero-point vibrational energy (Hartree): 0.133614
Internal energy at 0 K (Hartree): -417.987765
Internal energy at 298.15 K (Hartree): -417.978052
Enthalpy at 298.15 K (Hartree): -417.977108
Free energy at 298.15 K (Hartree): -418.022329
Heat capacity at 298.15 K (cal/mol K): 35.284
Atomization energy at 0 K (kcal/mol): -1677.1106738321
Atomization energy at 298.15 K (kcal/mol): -1686.1248406171
Atomization enthalpy at 298.15 K (kcal/mol): -1695.607756625
Atomization free energy at 298.15 K (kcal/mol): -1562.2997446651