Molecule SMILES: N#CC1CC11CCO1
Rotational constants A, B, C (GHz): 4.28574, 1.51024, 1.30408
Dipole moment mu (Debye): 3.4509
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 936.5469
Zero-point vibrational energy (Hartree): 0.118959
Internal energy at 0 K (Hartree): -362.642043
Internal energy at 298.15 K (Hartree): -362.634781
Enthalpy at 298.15 K (Hartree): -362.633836
Free energy at 298.15 K (Hartree): -362.673928
Heat capacity at 298.15 K (cal/mol K): 26.586
Atomization energy at 0 K (kcal/mol): -1512.96184954
Atomization energy at 298.15 K (kcal/mol): -1521.736935396
Atomization enthalpy at 298.15 K (kcal/mol): -1530.033859394
Atomization free energy at 298.15 K (kcal/mol): -1412.590529972