Molecule SMILES: O=C1CC(C#C)N2CC12
Rotational constants A, B, C (GHz): 3.58621, 1.27126, 1.04654
Dipole moment mu (Debye): 2.0567
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1114.9544
Zero-point vibrational energy (Hartree): 0.12392
Internal energy at 0 K (Hartree): -400.708635
Internal energy at 298.15 K (Hartree): -400.700875
Enthalpy at 298.15 K (Hartree): -400.699931
Free energy at 298.15 K (Hartree): -400.741014
Heat capacity at 298.15 K (cal/mol K): 29.945
Atomization energy at 0 K (kcal/mol): -1650.9008779201
Atomization energy at 298.15 K (kcal/mol): -1660.252644547
Atomization enthalpy at 298.15 K (kcal/mol): -1669.14256455
Atomization free energy at 298.15 K (kcal/mol): -1541.712429393