Molecule SMILES: N#CC1NCCC2OC12
Rotational constants A, B, C (GHz): 3.13488, 1.39391, 1.07267
Dipole moment mu (Debye): 5.4809
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1105.2292
Zero-point vibrational energy (Hartree): 0.138307
Internal energy at 0 K (Hartree): -417.995767
Internal energy at 298.15 K (Hartree): -417.988182
Enthalpy at 298.15 K (Hartree): -417.987238
Free energy at 298.15 K (Hartree): -418.027999
Heat capacity at 298.15 K (cal/mol K): 29.03
Atomization energy at 0 K (kcal/mol): -1682.13200085
Atomization energy at 298.15 K (kcal/mol): -1692.481506787
Atomization enthalpy at 298.15 K (kcal/mol): -1701.964422795
Atomization free energy at 298.15 K (kcal/mol): -1565.857720695