Molecule SMILES: O=C1CNC(C1)C#C
Rotational constants A, B, C (GHz): 3.64127, 1.57917, 1.43533
Dipole moment mu (Debye): 2.5975
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 906.4205
Zero-point vibrational energy (Hartree): 0.118777
Internal energy at 0 K (Hartree): -362.643539
Internal energy at 298.15 K (Hartree): -362.636137
Enthalpy at 298.15 K (Hartree): -362.635193
Free energy at 298.15 K (Hartree): -362.67547
Heat capacity at 298.15 K (cal/mol K): 27.761
Atomization energy at 0 K (kcal/mol): -1513.900603004
Atomization energy at 298.15 K (kcal/mol): -1522.5878376001
Atomization enthalpy at 298.15 K (kcal/mol): -1530.885389107
Atomization free energy at 298.15 K (kcal/mol): -1413.5581488501