Molecule SMILES: CCC(C)C1NC1C#C
Rotational constants A, B, C (GHz): 2.56457, 0.96323, 0.85837
Dipole moment mu (Debye): 1.5316
Isotropic polarizability alpha (Bohr^3): 89
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1492.9876
Zero-point vibrational energy (Hartree): 0.192021
Internal energy at 0 K (Hartree): -367.160446
Internal energy at 298.15 K (Hartree): -367.150002
Enthalpy at 298.15 K (Hartree): -367.149058
Free energy at 298.15 K (Hartree): -367.196142
Heat capacity at 298.15 K (cal/mol K): 38.618
Atomization energy at 0 K (kcal/mol): -2070.06433974
Atomization energy at 298.15 K (kcal/mol): -2083.063816184
Atomization enthalpy at 298.15 K (kcal/mol): -2095.511712217
Atomization free energy at 298.15 K (kcal/mol): -1923.1004769221