Molecule SMILES: O=C1CN2C3CC(N1)C23
Rotational constants A, B, C (GHz): 3.4533, 1.61158, 1.34718
Dipole moment mu (Debye): 4.0471
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 954.1804
Zero-point vibrational energy (Hartree): 0.13902
Internal energy at 0 K (Hartree): -418.000527
Internal energy at 298.15 K (Hartree): -417.993746
Enthalpy at 298.15 K (Hartree): -417.992802
Free energy at 298.15 K (Hartree): -418.031717
Heat capacity at 298.15 K (cal/mol K): 27.51
Atomization energy at 0 K (kcal/mol): -1685.11894369
Atomization energy at 298.15 K (kcal/mol): -1695.972966863
Atomization enthalpy at 298.15 K (kcal/mol): -1705.455882871
Atomization free energy at 298.15 K (kcal/mol): -1568.190799157