Molecule SMILES: O=CC#CC1CN1
Rotational constants A, B, C (GHz): 13.85763, 1.00902, 1.00519
Dipole moment mu (Debye): 3.2824
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.067
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1096.4309
Zero-point vibrational energy (Hartree): 0.089463
Internal energy at 0 K (Hartree): -323.32069
Internal energy at 298.15 K (Hartree): -323.313593
Enthalpy at 298.15 K (Hartree): -323.312649
Free energy at 298.15 K (Hartree): -323.352735
Heat capacity at 298.15 K (cal/mol K): 23.457
Atomization energy at 0 K (kcal/mol): -1215.5006207251
Atomization energy at 298.15 K (kcal/mol): -1221.712959825
Atomization enthalpy at 298.15 K (kcal/mol): -1228.232150826
Atomization free energy at 298.15 K (kcal/mol): -1137.727782774