Molecule SMILES: O=C1C2CC(C#C)C1N2
Rotational constants A, B, C (GHz): 2.78465, 1.50044, 1.23438
Dipole moment mu (Debye): 1.8474
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1032.1977
Zero-point vibrational energy (Hartree): 0.125201
Internal energy at 0 K (Hartree): -400.697593
Internal energy at 298.15 K (Hartree): -400.690125
Enthalpy at 298.15 K (Hartree): -400.689181
Free energy at 298.15 K (Hartree): -400.729638
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -1643.9719235421
Atomization energy at 298.15 K (kcal/mol): -1653.5069227971
Atomization enthalpy at 298.15 K (kcal/mol): -1662.3968428
Atomization free energy at 298.15 K (kcal/mol): -1534.5738870091