Molecule SMILES: C#CC12CN3C1CC23
Rotational constants A, B, C (GHz): 4.3015, 1.95202, 1.59778
Dipole moment mu (Debye): 1.3452
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 810.2308
Zero-point vibrational energy (Hartree): 0.118925
Internal energy at 0 K (Hartree): -325.390954
Internal energy at 298.15 K (Hartree): -325.384553
Enthalpy at 298.15 K (Hartree): -325.383609
Free energy at 298.15 K (Hartree): -325.421257
Heat capacity at 298.15 K (cal/mol K): 25.594
Atomization energy at 0 K (kcal/mol): -1492.0770950021
Atomization energy at 298.15 K (kcal/mol): -1501.393093616
Atomization enthalpy at 298.15 K (kcal/mol): -1509.690645123
Atomization free energy at 298.15 K (kcal/mol): -1390.9690798681