Molecule SMILES: C#CCC12NC1C1OC21
Rotational constants A, B, C (GHz): 3.78119, 1.1564, 1.05351
Dipole moment mu (Debye): 3.4158
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1149.1757
Zero-point vibrational energy (Hartree): 0.122103
Internal energy at 0 K (Hartree): -400.601656
Internal energy at 298.15 K (Hartree): -400.593784
Enthalpy at 298.15 K (Hartree): -400.59284
Free energy at 298.15 K (Hartree): -400.634472
Heat capacity at 298.15 K (cal/mol K): 30.446
Atomization energy at 0 K (kcal/mol): -1583.770592609
Atomization energy at 298.15 K (kcal/mol): -1593.0520782281
Atomization enthalpy at 298.15 K (kcal/mol): -1601.941998231
Atomization free energy at 298.15 K (kcal/mol): -1474.8563655151