Molecule SMILES: N#CC1CCOCCO1
Rotational constants A, B, C (GHz): 3.15041, 1.21212, 0.94136
Dipole moment mu (Debye): 4.2219
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1221.1481
Zero-point vibrational energy (Hartree): 0.148808
Internal energy at 0 K (Hartree): -439.08378
Internal energy at 298.15 K (Hartree): -439.075487
Enthalpy at 298.15 K (Hartree): -439.074543
Free energy at 298.15 K (Hartree): -439.11705
Heat capacity at 298.15 K (cal/mol K): 30.747
Atomization energy at 0 K (kcal/mol): -1749.289269048
Atomization energy at 298.15 K (kcal/mol): -1760.0830513571
Atomization enthalpy at 298.15 K (kcal/mol): -1770.15896337
Atomization free energy at 298.15 K (kcal/mol): -1627.032945596