Molecule SMILES: O=CNC12CN3CC1C23
Rotational constants A, B, C (GHz): 3.81056, 1.27999, 1.16825
Dipole moment mu (Debye): 2.8488
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1073.7552
Zero-point vibrational energy (Hartree): 0.137326
Internal energy at 0 K (Hartree): -417.946118
Internal energy at 298.15 K (Hartree): -417.938708
Enthalpy at 298.15 K (Hartree): -417.937763
Free energy at 298.15 K (Hartree): -417.978647
Heat capacity at 298.15 K (cal/mol K): 28.485
Atomization energy at 0 K (kcal/mol): -1650.976806509
Atomization energy at 298.15 K (kcal/mol): -1661.436126521
Atomization enthalpy at 298.15 K (kcal/mol): -1670.91841502
Atomization free energy at 298.15 K (kcal/mol): -1534.8888965271