Molecule SMILES: CCC1(NC1(C)C)C#C
Rotational constants A, B, C (GHz): 2.07237, 1.46266, 1.00339
Dipole moment mu (Debye): 1.1767
Isotropic polarizability alpha (Bohr^3): 89.91
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1297.4925
Zero-point vibrational energy (Hartree): 0.190835
Internal energy at 0 K (Hartree): -367.170625
Internal energy at 298.15 K (Hartree): -367.159888
Enthalpy at 298.15 K (Hartree): -367.158943
Free energy at 298.15 K (Hartree): -367.20573
Heat capacity at 298.15 K (cal/mol K): 40.221
Atomization energy at 0 K (kcal/mol): -2076.451753851
Atomization energy at 298.15 K (kcal/mol): -2089.2673701581
Atomization enthalpy at 298.15 K (kcal/mol): -2101.714638682
Atomization free energy at 298.15 K (kcal/mol): -1929.117033214