Molecule SMILES: O=C1CNC1CCC#C
Rotational constants A, B, C (GHz): 4.07888, 0.74661, 0.66501
Dipole moment mu (Debye): 2.6425
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1645.9446
Zero-point vibrational energy (Hartree): 0.145671
Internal energy at 0 K (Hartree): -401.906643
Internal energy at 298.15 K (Hartree): -401.897309
Enthalpy at 298.15 K (Hartree): -401.896365
Free energy at 298.15 K (Hartree): -401.941793
Heat capacity at 298.15 K (cal/mol K): 33.67
Atomization energy at 0 K (kcal/mol): -1774.810060078
Atomization energy at 298.15 K (kcal/mol): -1784.9512330271
Atomization enthalpy at 298.15 K (kcal/mol): -1795.02714504
Atomization free energy at 298.15 K (kcal/mol): -1653.989477218