Molecule SMILES: CC1(C)NC1C#C
Rotational constants A, B, C (GHz): 5.05633, 1.84877, 1.64868
Dipole moment mu (Debye): 1.8398
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 811.4787
Zero-point vibrational energy (Hartree): 0.134725
Internal energy at 0 K (Hartree): -288.58902
Internal energy at 298.15 K (Hartree): -288.581169
Enthalpy at 298.15 K (Hartree): -288.580225
Free energy at 298.15 K (Hartree): -288.620346
Heat capacity at 298.15 K (cal/mol K): 29.281
Atomization energy at 0 K (kcal/mol): -1519.87072363
Atomization energy at 298.15 K (kcal/mol): -1529.164759429
Atomization enthalpy at 298.15 K (kcal/mol): -1538.05593445
Atomization free energy at 298.15 K (kcal/mol): -1415.160806836