Molecule SMILES: CC#CC1COC(=O)N1
Rotational constants A, B, C (GHz): 3.34408, 0.91473, 0.8389
Dipole moment mu (Debye): 5.1321
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1416.7393
Zero-point vibrational energy (Hartree): 0.124744
Internal energy at 0 K (Hartree): -437.910868
Internal energy at 298.15 K (Hartree): -437.90203
Enthalpy at 298.15 K (Hartree): -437.901086
Free energy at 298.15 K (Hartree): -437.946391
Heat capacity at 298.15 K (cal/mol K): 30.62
Atomization energy at 0 K (kcal/mol): -1641.1280527541
Atomization energy at 298.15 K (kcal/mol): -1649.8027371701
Atomization enthalpy at 298.15 K (kcal/mol): -1658.6926571731
Atomization free energy at 298.15 K (kcal/mol): -1533.656468851