Molecule SMILES: CCC1(CC)CC2NC12
Rotational constants A, B, C (GHz): 2.2115, 1.43806, 1.06487
Dipole moment mu (Debye): 1.5503
Isotropic polarizability alpha (Bohr^3): 88.57
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1270.4453
Zero-point vibrational energy (Hartree): 0.217263
Internal energy at 0 K (Hartree): -368.375554
Internal energy at 298.15 K (Hartree): -368.365875
Enthalpy at 298.15 K (Hartree): -368.364931
Free energy at 298.15 K (Hartree): -368.409725
Heat capacity at 298.15 K (cal/mol K): 37.497
Atomization energy at 0 K (kcal/mol): -2204.7039257981
Atomization energy at 298.15 K (kcal/mol): -2219.9605521151
Atomization enthalpy at 298.15 K (kcal/mol): -2233.594440158
Atomization free energy at 298.15 K (kcal/mol): -2043.4121499831