Molecule SMILES: O=CNC(CC#C)C#C
Rotational constants A, B, C (GHz): 1.90864, 1.34391, 0.86288
Dipole moment mu (Debye): 3.4703
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1312.5141
Zero-point vibrational energy (Hartree): 0.120943
Internal energy at 0 K (Hartree): -400.699945
Internal energy at 298.15 K (Hartree): -400.690068
Enthalpy at 298.15 K (Hartree): -400.689124
Free energy at 298.15 K (Hartree): -400.735583
Heat capacity at 298.15 K (cal/mol K): 34.912
Atomization energy at 0 K (kcal/mol): -1645.44782471
Atomization energy at 298.15 K (kcal/mol): -1653.471154784
Atomization enthalpy at 298.15 K (kcal/mol): -1662.361074787
Atomization free energy at 298.15 K (kcal/mol): -1538.3044280141