Molecule SMILES: O=C1CC(N=CO1)C#C
Rotational constants A, B, C (GHz): 3.61855, 1.19948, 0.92961
Dipole moment mu (Debye): 1.7399
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1168.3279
Zero-point vibrational energy (Hartree): 0.100473
Internal energy at 0 K (Hartree): -436.689301
Internal energy at 298.15 K (Hartree): -436.681588
Enthalpy at 298.15 K (Hartree): -436.680644
Free energy at 298.15 K (Hartree): -436.721922
Heat capacity at 298.15 K (cal/mol K): 28.568
Atomization energy at 0 K (kcal/mol): -1502.435386065
Atomization energy at 298.15 K (kcal/mol): -1510.038912618
Atomization enthalpy at 298.15 K (kcal/mol): -1517.742840611
Atomization free energy at 298.15 K (kcal/mol): -1406.513732816