Molecule SMILES: CC1(CC1)C1NC1C#C
Rotational constants A, B, C (GHz): 2.70447, 1.20013, 1.05649
Dipole moment mu (Debye): 1.538
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1241.4143
Zero-point vibrational energy (Hartree): 0.16944
Internal energy at 0 K (Hartree): -365.936654
Internal energy at 298.15 K (Hartree): -365.927356
Enthalpy at 298.15 K (Hartree): -365.926412
Free energy at 298.15 K (Hartree): -365.970884
Heat capacity at 298.15 K (cal/mol K): 35.716
Atomization energy at 0 K (kcal/mol): -1929.975465526
Atomization energy at 298.15 K (kcal/mol): -1941.916961796
Atomization enthalpy at 298.15 K (kcal/mol): -1953.178865819
Atomization free energy at 298.15 K (kcal/mol): -1795.4626362861