Molecule SMILES: CC1NC1(CO)CC#C
Rotational constants A, B, C (GHz): 2.57646, 1.17087, 0.94156
Dipole moment mu (Debye): 2.0268
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1317.108
Zero-point vibrational energy (Hartree): 0.168354
Internal energy at 0 K (Hartree): -403.085692
Internal energy at 298.15 K (Hartree): -403.075368
Enthalpy at 298.15 K (Hartree): -403.074424
Free energy at 298.15 K (Hartree): -403.121374
Heat capacity at 298.15 K (cal/mol K): 37.659
Atomization energy at 0 K (kcal/mol): -1886.822299105
Atomization energy at 298.15 K (kcal/mol): -1898.1193436321
Atomization enthalpy at 298.15 K (kcal/mol): -1909.381247655
Atomization free energy at 298.15 K (kcal/mol): -1752.964589261