Molecule SMILES: CC1NC1(C)CC#C
Rotational constants A, B, C (GHz): 4.78071, 1.17538, 1.10372
Dipole moment mu (Debye): 1.4746
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1147.7185
Zero-point vibrational energy (Hartree): 0.162971
Internal energy at 0 K (Hartree): -327.87678
Internal energy at 298.15 K (Hartree): -327.867498
Enthalpy at 298.15 K (Hartree): -327.866554
Free energy at 298.15 K (Hartree): -327.910443
Heat capacity at 298.15 K (cal/mol K): 34.288
Atomization energy at 0 K (kcal/mol): -1796.252042608
Atomization energy at 298.15 K (kcal/mol): -1807.314398769
Atomization enthalpy at 298.15 K (kcal/mol): -1817.983934296
Atomization free energy at 298.15 K (kcal/mol): -1670.51053417