Molecule SMILES: C#CC12CCC1C1NC21
Rotational constants A, B, C (GHz): 2.87832, 1.5866, 1.29385
Dipole moment mu (Debye): 1.4837
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1025.5618
Zero-point vibrational energy (Hartree): 0.147921
Internal energy at 0 K (Hartree): -364.709122
Internal energy at 298.15 K (Hartree): -364.701542
Enthalpy at 298.15 K (Hartree): -364.700598
Free energy at 298.15 K (Hartree): -364.740799
Heat capacity at 298.15 K (cal/mol K): 30.935
Atomization energy at 0 K (kcal/mol): -1787.539707652
Atomization energy at 298.15 K (kcal/mol): -1798.7821588961
Atomization enthalpy at 298.15 K (kcal/mol): -1808.858070909
Atomization free energy at 298.15 K (kcal/mol): -1664.7958097071