Molecule SMILES: N#CCC1CC11CCO1
Rotational constants A, B, C (GHz): 5.0891, 0.81634, 0.77753
Dipole moment mu (Debye): 4.5561
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1459.8218
Zero-point vibrational energy (Hartree): 0.14714
Internal energy at 0 K (Hartree): -401.926845
Internal energy at 298.15 K (Hartree): -401.918146
Enthalpy at 298.15 K (Hartree): -401.917202
Free energy at 298.15 K (Hartree): -401.9612
Heat capacity at 298.15 K (cal/mol K): 31.55
Atomization energy at 0 K (kcal/mol): -1787.4869968961
Atomization energy at 298.15 K (kcal/mol): -1798.02663806
Atomization enthalpy at 298.15 K (kcal/mol): -1808.102550073
Atomization free energy at 298.15 K (kcal/mol): -1666.1675443811