Molecule SMILES: O=CC1C2NC2C1C#C
Rotational constants A, B, C (GHz): 1.98557, 1.73642, 1.10748
Dipole moment mu (Debye): 4.0534
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1098.6984
Zero-point vibrational energy (Hartree): 0.122806
Internal energy at 0 K (Hartree): -400.66604
Internal energy at 298.15 K (Hartree): -400.657726
Enthalpy at 298.15 K (Hartree): -400.656782
Free energy at 298.15 K (Hartree): -400.699556
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1624.172132065
Atomization energy at 298.15 K (kcal/mol): -1633.176258706
Atomization enthalpy at 298.15 K (kcal/mol): -1642.066178709
Atomization free energy at 298.15 K (kcal/mol): -1515.697161271