Molecule SMILES: CC(C)C1(NC1C)C#C
Rotational constants A, B, C (GHz): 1.8203, 1.46363, 1.12394
Dipole moment mu (Debye): 1.0427
Isotropic polarizability alpha (Bohr^3): 89.22
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1269.056
Zero-point vibrational energy (Hartree): 0.191235
Internal energy at 0 K (Hartree): -367.167856
Internal energy at 298.15 K (Hartree): -367.157201
Enthalpy at 298.15 K (Hartree): -367.156257
Free energy at 298.15 K (Hartree): -367.202936
Heat capacity at 298.15 K (cal/mol K): 39.845
Atomization energy at 0 K (kcal/mol): -2074.71418143
Atomization energy at 298.15 K (kcal/mol): -2087.581253475
Atomization enthalpy at 298.15 K (kcal/mol): -2100.029149508
Atomization free energy at 298.15 K (kcal/mol): -1927.3637730681