Molecule SMILES: CC#CC1NC(=O)C1O
Rotational constants A, B, C (GHz): 3.10889, 0.94262, 0.8611
Dipole moment mu (Debye): 4.607
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1392.2756
Zero-point vibrational energy (Hartree): 0.122439
Internal energy at 0 K (Hartree): -437.873669
Internal energy at 298.15 K (Hartree): -437.864077
Enthalpy at 298.15 K (Hartree): -437.863133
Free energy at 298.15 K (Hartree): -437.90958
Heat capacity at 298.15 K (cal/mol K): 33.188
Atomization energy at 0 K (kcal/mol): -1617.7853454631
Atomization energy at 298.15 K (kcal/mol): -1625.9868880931
Atomization enthalpy at 298.15 K (kcal/mol): -1634.8768080961
Atomization free energy at 298.15 K (kcal/mol): -1510.557235052