Molecule SMILES: N#CCC1CC1C1CO1
Rotational constants A, B, C (GHz): 3.81953, 0.90491, 0.82685
Dipole moment mu (Debye): 5.4391
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1395.1678
Zero-point vibrational energy (Hartree): 0.147484
Internal energy at 0 K (Hartree): -401.926104
Internal energy at 298.15 K (Hartree): -401.917412
Enthalpy at 298.15 K (Hartree): -401.916468
Free energy at 298.15 K (Hartree): -401.960335
Heat capacity at 298.15 K (cal/mol K): 31.624
Atomization energy at 0 K (kcal/mol): -1787.022012727
Atomization energy at 298.15 K (kcal/mol): -1797.5660464541
Atomization enthalpy at 298.15 K (kcal/mol): -1807.641958467
Atomization free energy at 298.15 K (kcal/mol): -1665.624749096