Molecule SMILES: CC(C)C1(C)NC1C#C
Rotational constants A, B, C (GHz): 2.31224, 1.30131, 0.99421
Dipole moment mu (Debye): 1.7711
Isotropic polarizability alpha (Bohr^3): 89.38
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1303.9372
Zero-point vibrational energy (Hartree): 0.191584
Internal energy at 0 K (Hartree): -367.158841
Internal energy at 298.15 K (Hartree): -367.14854
Enthalpy at 298.15 K (Hartree): -367.147596
Free energy at 298.15 K (Hartree): -367.193798
Heat capacity at 298.15 K (cal/mol K): 39.42
Atomization energy at 0 K (kcal/mol): -2069.057187795
Atomization energy at 298.15 K (kcal/mol): -2082.1463980261
Atomization enthalpy at 298.15 K (kcal/mol): -2094.594294059
Atomization free energy at 298.15 K (kcal/mol): -1921.6295958261