Molecule SMILES: O=C1NC23CC(C2)C13
Rotational constants A, B, C (GHz): 5.05321, 1.82171, 1.72474
Dipole moment mu (Debye): 3.4223
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 779.7243
Zero-point vibrational energy (Hartree): 0.120328
Internal energy at 0 K (Hartree): -362.559693
Internal energy at 298.15 K (Hartree): -362.553813
Enthalpy at 298.15 K (Hartree): -362.552869
Free energy at 298.15 K (Hartree): -362.589442
Heat capacity at 298.15 K (cal/mol K): 24.15
Atomization energy at 0 K (kcal/mol): -1461.28648339
Atomization energy at 298.15 K (kcal/mol): -1470.928786684
Atomization enthalpy at 298.15 K (kcal/mol): -1479.226338191
Atomization free energy at 298.15 K (kcal/mol): -1359.574804598