Molecule SMILES: O=C1CN2CC(C#C)C12
Rotational constants A, B, C (GHz): 2.43608, 1.67516, 1.17368
Dipole moment mu (Debye): 1.9488
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1046.0189
Zero-point vibrational energy (Hartree): 0.123154
Internal energy at 0 K (Hartree): -400.677392
Internal energy at 298.15 K (Hartree): -400.669481
Enthalpy at 298.15 K (Hartree): -400.668537
Free energy at 298.15 K (Hartree): -400.710396
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1631.295614233
Atomization energy at 298.15 K (kcal/mol): -1640.552627001
Atomization enthalpy at 298.15 K (kcal/mol): -1649.442547004
Atomization free energy at 298.15 K (kcal/mol): -1522.499358831