Molecule SMILES: O=C1CCC11CC2NC12
Rotational constants A, B, C (GHz): 2.94837, 1.48006, 1.25236
Dipole moment mu (Debye): 4.1783
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1053.54
Zero-point vibrational energy (Hartree): 0.147748
Internal energy at 0 K (Hartree): -401.903149
Internal energy at 298.15 K (Hartree): -401.895392
Enthalpy at 298.15 K (Hartree): -401.894448
Free energy at 298.15 K (Hartree): -401.935721
Heat capacity at 298.15 K (cal/mol K): 30.051
Atomization energy at 0 K (kcal/mol): -1772.6175436321
Atomization energy at 298.15 K (kcal/mol): -1783.7482982741
Atomization enthalpy at 298.15 K (kcal/mol): -1793.824210287
Atomization free energy at 298.15 K (kcal/mol): -1650.17924257