Molecule SMILES: O=CNCC1CC1C#C
Rotational constants A, B, C (GHz): 3.46454, 0.78671, 0.70326
Dipole moment mu (Debye): 3.7445
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1590.6162
Zero-point vibrational energy (Hartree): 0.146416
Internal energy at 0 K (Hartree): -401.926971
Internal energy at 298.15 K (Hartree): -401.917463
Enthalpy at 298.15 K (Hartree): -401.916519
Free energy at 298.15 K (Hartree): -401.962867
Heat capacity at 298.15 K (cal/mol K): 34.125
Atomization energy at 0 K (kcal/mol): -1787.56606303
Atomization energy at 298.15 K (kcal/mol): -1797.598049413
Atomization enthalpy at 298.15 K (kcal/mol): -1807.673961426
Atomization free energy at 298.15 K (kcal/mol): -1667.213601884