Molecule SMILES: O=C1CC2(CC#C)NC12
Rotational constants A, B, C (GHz): 4.66199, 0.94728, 0.88622
Dipole moment mu (Debye): 3.6236
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1290.1423
Zero-point vibrational energy (Hartree): 0.122374
Internal energy at 0 K (Hartree): -400.681083
Internal energy at 298.15 K (Hartree): -400.67272
Enthalpy at 298.15 K (Hartree): -400.671776
Free energy at 298.15 K (Hartree): -400.714601
Heat capacity at 298.15 K (cal/mol K): 31.365
Atomization energy at 0 K (kcal/mol): -1633.6117499521
Atomization energy at 298.15 K (kcal/mol): -1642.5851286521
Atomization enthalpy at 298.15 K (kcal/mol): -1651.475048655
Atomization free energy at 298.15 K (kcal/mol): -1525.1380341761