Molecule SMILES: C#CC12CC1C1NC21
Rotational constants A, B, C (GHz): 4.91331, 1.68665, 1.50096
Dipole moment mu (Debye): 1.7095
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 851.81
Zero-point vibrational energy (Hartree): 0.118381
Internal energy at 0 K (Hartree): -325.403211
Internal energy at 298.15 K (Hartree): -325.396504
Enthalpy at 298.15 K (Hartree): -325.395559
Free energy at 298.15 K (Hartree): -325.433687
Heat capacity at 298.15 K (cal/mol K): 27.161
Atomization energy at 0 K (kcal/mol): -1499.768472815
Atomization energy at 298.15 K (kcal/mol): -1508.8924536751
Atomization enthalpy at 298.15 K (kcal/mol): -1517.189377673
Atomization free energy at 298.15 K (kcal/mol): -1398.7690167381