Molecule SMILES: CC#CC1NC1C(C)O
Rotational constants A, B, C (GHz): 2.9718, 0.91919, 0.77537
Dipole moment mu (Debye): 2.3852
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1553.2135
Zero-point vibrational energy (Hartree): 0.168778
Internal energy at 0 K (Hartree): -403.099237
Internal energy at 298.15 K (Hartree): -403.088823
Enthalpy at 298.15 K (Hartree): -403.087878
Free energy at 298.15 K (Hartree): -403.136148
Heat capacity at 298.15 K (cal/mol K): 36.987
Atomization energy at 0 K (kcal/mol): -1895.3219085101
Atomization energy at 298.15 K (kcal/mol): -1906.5624772271
Atomization enthalpy at 298.15 K (kcal/mol): -1917.823753741
Atomization free energy at 298.15 K (kcal/mol): -1762.235407227