Molecule SMILES: CCCC1(C)CN1C
Rotational constants A, B, C (GHz): 2.90581, 1.33053, 1.08648
Dipole moment mu (Debye): 1.1314
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1233.4718
Zero-point vibrational energy (Hartree): 0.210124
Internal energy at 0 K (Hartree): -330.307491
Internal energy at 298.15 K (Hartree): -330.297589
Enthalpy at 298.15 K (Hartree): -330.296645
Free energy at 298.15 K (Hartree): -330.341851
Heat capacity at 298.15 K (cal/mol K): 36.67
Atomization energy at 0 K (kcal/mol): -2065.8418316791
Atomization energy at 298.15 K (kcal/mol): -2080.0693432361
Atomization enthalpy at 298.15 K (kcal/mol): -2093.110862783
Atomization free energy at 298.15 K (kcal/mol): -1913.7957734701