Molecule SMILES: CC1NC1C(=O)C#C
Rotational constants A, B, C (GHz): 4.14749, 1.30064, 1.22619
Dipole moment mu (Debye): 3.9644
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1029.8841
Zero-point vibrational energy (Hartree): 0.116874
Internal energy at 0 K (Hartree): -362.612324
Internal energy at 298.15 K (Hartree): -362.604061
Enthalpy at 298.15 K (Hartree): -362.603116
Free energy at 298.15 K (Hartree): -362.645359
Heat capacity at 298.15 K (cal/mol K): 29.688
Atomization energy at 0 K (kcal/mol): -1494.312909569
Atomization energy at 298.15 K (kcal/mol): -1502.459858916
Atomization enthalpy at 298.15 K (kcal/mol): -1510.756782914
Atomization free energy at 298.15 K (kcal/mol): -1394.663225351