Molecule SMILES: N#CCC1OC2CC1C2
Rotational constants A, B, C (GHz): 4.00115, 1.07736, 1.00709
Dipole moment mu (Debye): 3.6272
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1204.8232
Zero-point vibrational energy (Hartree): 0.149614
Internal energy at 0 K (Hartree): -401.943357
Internal energy at 298.15 K (Hartree): -401.935887
Enthalpy at 298.15 K (Hartree): -401.934943
Free energy at 298.15 K (Hartree): -401.975871
Heat capacity at 298.15 K (cal/mol K): 29.08
Atomization energy at 0 K (kcal/mol): -1797.848425504
Atomization energy at 298.15 K (kcal/mol): -1809.159275229
Atomization enthalpy at 298.15 K (kcal/mol): -1819.235187242
Atomization free energy at 298.15 K (kcal/mol): -1675.37372892