Molecule SMILES: O=CC1(NC1C#C)C#C
Rotational constants A, B, C (GHz): 2.61071, 1.25929, 0.99232
Dipole moment mu (Debye): 2.9218
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1178.5454
Zero-point vibrational energy (Hartree): 0.097066
Internal energy at 0 K (Hartree): -399.452291
Internal energy at 298.15 K (Hartree): -399.443317
Enthalpy at 298.15 K (Hartree): -399.442373
Free energy at 298.15 K (Hartree): -399.486127
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1490.385330738
Atomization energy at 298.15 K (kcal/mol): -1497.198195951
Atomization enthalpy at 298.15 K (kcal/mol): -1504.902123944
Atomization free energy at 298.15 K (kcal/mol): -1395.482124596