Molecule SMILES: NC1(CCOC1=O)C#C
Rotational constants A, B, C (GHz): 2.07604, 1.64461, 1.44493
Dipole moment mu (Debye): 3.1027
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1009.7497
Zero-point vibrational energy (Hartree): 0.124051
Internal energy at 0 K (Hartree): -437.883482
Internal energy at 298.15 K (Hartree): -437.874902
Enthalpy at 298.15 K (Hartree): -437.873958
Free energy at 298.15 K (Hartree): -437.916539
Heat capacity at 298.15 K (cal/mol K): 31.965
Atomization energy at 0 K (kcal/mol): -1623.9430912801
Atomization energy at 298.15 K (kcal/mol): -1632.779673018
Atomization enthalpy at 298.15 K (kcal/mol): -1641.669593021
Atomization free energy at 298.15 K (kcal/mol): -1514.924070183