Molecule SMILES: CC(C)C1NC1(C)C#C
Rotational constants A, B, C (GHz): 2.77514, 0.96069, 0.9388
Dipole moment mu (Debye): 0.9425
Isotropic polarizability alpha (Bohr^3): 90.2
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1437.2608
Zero-point vibrational energy (Hartree): 0.191064
Internal energy at 0 K (Hartree): -367.16811
Internal energy at 298.15 K (Hartree): -367.157388
Enthalpy at 298.15 K (Hartree): -367.156444
Free energy at 298.15 K (Hartree): -367.203605
Heat capacity at 298.15 K (cal/mol K): 39.862
Atomization energy at 0 K (kcal/mol): -2074.873568716
Atomization energy at 298.15 K (kcal/mol): -2087.6985976581
Atomization enthalpy at 298.15 K (kcal/mol): -2100.146493691
Atomization free energy at 298.15 K (kcal/mol): -1927.783576589