Molecule SMILES: CN1CC2(O)C(C#C)C12
Rotational constants A, B, C (GHz): 2.06366, 1.71573, 1.14374
Dipole moment mu (Debye): 1.3006
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1113.3543
Zero-point vibrational energy (Hartree): 0.145094
Internal energy at 0 K (Hartree): -401.855724
Internal energy at 298.15 K (Hartree): -401.846648
Enthalpy at 298.15 K (Hartree): -401.845704
Free energy at 298.15 K (Hartree): -401.88895
Heat capacity at 298.15 K (cal/mol K): 34.602
Atomization energy at 0 K (kcal/mol): -1742.857929307
Atomization energy at 298.15 K (kcal/mol): -1753.160999578
Atomization enthalpy at 298.15 K (kcal/mol): -1763.236911591
Atomization free energy at 298.15 K (kcal/mol): -1620.830019131