Molecule SMILES: CCC1(CCCO1)C#N
Rotational constants A, B, C (GHz): 2.29152, 1.43401, 1.17792
Dipole moment mu (Debye): 3.9956
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1171.8499
Zero-point vibrational energy (Hartree): 0.170978
Internal energy at 0 K (Hartree): -403.178473
Internal energy at 298.15 K (Hartree): -403.169147
Enthalpy at 298.15 K (Hartree): -403.168203
Free energy at 298.15 K (Hartree): -403.213074
Heat capacity at 298.15 K (cal/mol K): 33.98
Atomization energy at 0 K (kcal/mol): -1945.0432116341
Atomization energy at 298.15 K (kcal/mol): -1956.9665101431
Atomization enthalpy at 298.15 K (kcal/mol): -1968.228414166
Atomization free energy at 298.15 K (kcal/mol): -1810.5071645611