Molecule SMILES: N#CCC1COC11CC1
Rotational constants A, B, C (GHz): 3.69913, 0.9907, 0.86328
Dipole moment mu (Debye): 3.2218
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1334.2696
Zero-point vibrational energy (Hartree): 0.147017
Internal energy at 0 K (Hartree): -401.927016
Internal energy at 298.15 K (Hartree): -401.918348
Enthalpy at 298.15 K (Hartree): -401.917404
Free energy at 298.15 K (Hartree): -401.961426
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1787.594300935
Atomization energy at 298.15 K (kcal/mol): -1798.153394878
Atomization enthalpy at 298.15 K (kcal/mol): -1808.229306891
Atomization free energy at 298.15 K (kcal/mol): -1666.309361415