Molecule SMILES: C#CCC1NC2COC12
Rotational constants A, B, C (GHz): 3.74046, 1.10155, 0.97155
Dipole moment mu (Debye): 2.6913
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1235.9778
Zero-point vibrational energy (Hartree): 0.147461
Internal energy at 0 K (Hartree): -401.86011
Internal energy at 298.15 K (Hartree): -401.851895
Enthalpy at 298.15 K (Hartree): -401.85095
Free energy at 298.15 K (Hartree): -401.893439
Heat capacity at 298.15 K (cal/mol K): 31.321
Atomization energy at 0 K (kcal/mol): -1745.6101837811
Atomization energy at 298.15 K (kcal/mol): -1756.4535393011
Atomization enthalpy at 298.15 K (kcal/mol): -1766.528823805
Atomization free energy at 298.15 K (kcal/mol): -1623.646907032