Molecule SMILES: C#CC1NC11C2CC1C2
Rotational constants A, B, C (GHz): 3.66258, 1.22866, 1.09256
Dipole moment mu (Debye): 1.818
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1148.3067
Zero-point vibrational energy (Hartree): 0.147784
Internal energy at 0 K (Hartree): -364.690913
Internal energy at 298.15 K (Hartree): -364.683232
Enthalpy at 298.15 K (Hartree): -364.682288
Free energy at 298.15 K (Hartree): -364.723008
Heat capacity at 298.15 K (cal/mol K): 30.809
Atomization energy at 0 K (kcal/mol): -1776.113396271
Atomization energy at 298.15 K (kcal/mol): -1787.292469106
Atomization enthalpy at 298.15 K (kcal/mol): -1797.368381119
Atomization free energy at 298.15 K (kcal/mol): -1653.631797088