Molecule SMILES: OCC1CC2C(C#C)N12
Rotational constants A, B, C (GHz): 2.16725, 1.53036, 1.15997
Dipole moment mu (Debye): 2.4508
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1120.7011
Zero-point vibrational energy (Hartree): 0.146801
Internal energy at 0 K (Hartree): -401.852893
Internal energy at 298.15 K (Hartree): -401.844195
Enthalpy at 298.15 K (Hartree): -401.843251
Free energy at 298.15 K (Hartree): -401.886347
Heat capacity at 298.15 K (cal/mol K): 32.998
Atomization energy at 0 K (kcal/mol): -1741.0814513281
Atomization energy at 298.15 K (kcal/mol): -1751.6217200011
Atomization enthalpy at 298.15 K (kcal/mol): -1761.697632014
Atomization free energy at 298.15 K (kcal/mol): -1619.1966132041