Molecule SMILES: CC12NC(C1O)C2C#C
Rotational constants A, B, C (GHz): 2.53812, 1.34181, 1.2271
Dipole moment mu (Debye): 2.0961
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1116.0059
Zero-point vibrational energy (Hartree): 0.146581
Internal energy at 0 K (Hartree): -401.850534
Internal energy at 298.15 K (Hartree): -401.842024
Enthalpy at 298.15 K (Hartree): -401.84108
Free energy at 298.15 K (Hartree): -401.883261
Heat capacity at 298.15 K (cal/mol K): 33.329
Atomization energy at 0 K (kcal/mol): -1739.601157597
Atomization energy at 298.15 K (kcal/mol): -1750.259397962
Atomization enthalpy at 298.15 K (kcal/mol): -1760.335309975
Atomization free energy at 298.15 K (kcal/mol): -1617.26012043