Molecule SMILES: CC1OCC2NC12
Rotational constants A, B, C (GHz): 4.46228, 2.88654, 2.11963
Dipole moment mu (Debye): 2.7391
Isotropic polarizability alpha (Bohr^3): 60.38
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 660.9969
Zero-point vibrational energy (Hartree): 0.138442
Internal energy at 0 K (Hartree): -325.756157
Internal energy at 298.15 K (Hartree): -325.7499
Enthalpy at 298.15 K (Hartree): -325.748956
Free energy at 298.15 K (Hartree): -325.785997
Heat capacity at 298.15 K (cal/mol K): 24.081
Atomization energy at 0 K (kcal/mol): -1488.0748426
Atomization energy at 298.15 K (kcal/mol): -1498.368500236
Atomization enthalpy at 298.15 K (kcal/mol): -1507.259675257
Atomization free energy at 298.15 K (kcal/mol): -1382.17642376