Molecule SMILES: O=CNC12CCC1OC2
Rotational constants A, B, C (GHz): 3.22683, 1.26099, 1.11776
Dipole moment mu (Debye): 2.8967
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1126.8373
Zero-point vibrational energy (Hartree): 0.147683
Internal energy at 0 K (Hartree): -439.071167
Internal energy at 298.15 K (Hartree): -439.062786
Enthalpy at 298.15 K (Hartree): -439.061842
Free energy at 298.15 K (Hartree): -439.105405
Heat capacity at 298.15 K (cal/mol K): 30.683
Atomization energy at 0 K (kcal/mol): -1741.374498031
Atomization energy at 298.15 K (kcal/mol): -1752.1130595481
Atomization enthalpy at 298.15 K (kcal/mol): -1762.188971561
Atomization free energy at 298.15 K (kcal/mol): -1619.7256032911