Molecule SMILES: O=CNC1COC11CC1
Rotational constants A, B, C (GHz): 2.8849, 1.12197, 0.94903
Dipole moment mu (Debye): 2.6625
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1269.7538
Zero-point vibrational energy (Hartree): 0.147057
Internal energy at 0 K (Hartree): -439.071356
Internal energy at 298.15 K (Hartree): -439.062662
Enthalpy at 298.15 K (Hartree): -439.061718
Free energy at 298.15 K (Hartree): -439.105908
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1741.493097232
Atomization energy at 298.15 K (kcal/mol): -1752.035248432
Atomization enthalpy at 298.15 K (kcal/mol): -1762.111160445
Atomization free energy at 298.15 K (kcal/mol): -1620.041240318