Molecule SMILES: CC1(N)C(OC1=O)C#C
Rotational constants A, B, C (GHz): 2.45052, 1.4158, 1.18006
Dipole moment mu (Debye): 4.6449
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1096.2999
Zero-point vibrational energy (Hartree): 0.122066
Internal energy at 0 K (Hartree): -437.868959
Internal energy at 298.15 K (Hartree): -437.859847
Enthalpy at 298.15 K (Hartree): -437.858903
Free energy at 298.15 K (Hartree): -437.902621
Heat capacity at 298.15 K (cal/mol K): 33.607
Atomization energy at 0 K (kcal/mol): -1614.8297780731
Atomization energy at 298.15 K (kcal/mol): -1623.332525023
Atomization enthalpy at 298.15 K (kcal/mol): -1632.222445026
Atomization free energy at 298.15 K (kcal/mol): -1506.190399921