Molecule SMILES: OCC1CC11CC2NC12
Rotational constants A, B, C (GHz): 3.9053, 0.95772, 0.93169
Dipole moment mu (Debye): 1.4882
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1336.8113
Zero-point vibrational energy (Hartree): 0.170931
Internal energy at 0 K (Hartree): -403.07296
Internal energy at 298.15 K (Hartree): -403.064315
Enthalpy at 298.15 K (Hartree): -403.063371
Free energy at 298.15 K (Hartree): -403.10649
Heat capacity at 298.15 K (cal/mol K): 33.152
Atomization energy at 0 K (kcal/mol): -1878.8328545171
Atomization energy at 298.15 K (kcal/mol): -1891.1834866551
Atomization enthalpy at 298.15 K (kcal/mol): -1902.445390678
Atomization free energy at 298.15 K (kcal/mol): -1743.6247453051