Molecule SMILES: O=CNC1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.39343, 1.09516, 1.00022
Dipole moment mu (Debye): 4.1229
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1169.3554
Zero-point vibrational energy (Hartree): 0.124313
Internal energy at 0 K (Hartree): -437.819932
Internal energy at 298.15 K (Hartree): -437.812536
Enthalpy at 298.15 K (Hartree): -437.811592
Free energy at 298.15 K (Hartree): -437.85232
Heat capacity at 298.15 K (cal/mol K): 28.454
Atomization energy at 0 K (kcal/mol): -1584.06489433
Atomization energy at 298.15 K (kcal/mol): -1593.644446724
Atomization enthalpy at 298.15 K (kcal/mol): -1602.534366727
Atomization free energy at 298.15 K (kcal/mol): -1474.626069712