Molecule SMILES: OC1CC2(CC2)C2NC12
Rotational constants A, B, C (GHz): 3.14172, 1.34924, 1.12744
Dipole moment mu (Debye): 2.2503
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1136.6183
Zero-point vibrational energy (Hartree): 0.172927
Internal energy at 0 K (Hartree): -403.118265
Internal energy at 298.15 K (Hartree): -403.110386
Enthalpy at 298.15 K (Hartree): -403.109441
Free energy at 298.15 K (Hartree): -403.150478
Heat capacity at 298.15 K (cal/mol K): 31.989
Atomization energy at 0 K (kcal/mol): -1907.2621497621
Atomization energy at 298.15 K (kcal/mol): -1920.0934537941
Atomization enthalpy at 298.15 K (kcal/mol): -1931.354730308
Atomization free energy at 298.15 K (kcal/mol): -1771.2276111971