Molecule SMILES: O=C1NCC2C3CC1N23
Rotational constants A, B, C (GHz): 2.98937, 1.8006, 1.37025
Dipole moment mu (Debye): 4.2771
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 941.2056
Zero-point vibrational energy (Hartree): 0.139717
Internal energy at 0 K (Hartree): -418.000592
Internal energy at 298.15 K (Hartree): -417.993666
Enthalpy at 298.15 K (Hartree): -417.992722
Free energy at 298.15 K (Hartree): -418.032055
Heat capacity at 298.15 K (cal/mol K): 27.296
Atomization energy at 0 K (kcal/mol): -1685.159731775
Atomization energy at 298.15 K (kcal/mol): -1695.9227661431
Atomization enthalpy at 298.15 K (kcal/mol): -1705.405682151
Atomization free energy at 298.15 K (kcal/mol): -1568.4028971991