Molecule SMILES: O=C1NC2C3CC(N1)C23
Rotational constants A, B, C (GHz): 3.49444, 1.62288, 1.37213
Dipole moment mu (Debye): 4.0421
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 945.3989
Zero-point vibrational energy (Hartree): 0.140012
Internal energy at 0 K (Hartree): -418.027498
Internal energy at 298.15 K (Hartree): -418.020722
Enthalpy at 298.15 K (Hartree): -418.019778
Free energy at 298.15 K (Hartree): -418.058559
Heat capacity at 298.15 K (cal/mol K): 27.833
Atomization energy at 0 K (kcal/mol): -1702.043488929
Atomization energy at 298.15 K (kcal/mol): -1712.900649647
Atomization enthalpy at 298.15 K (kcal/mol): -1722.383565655
Atomization free energy at 298.15 K (kcal/mol): -1585.034395735