Molecule SMILES: O=C1NC2C3CC12OC3
Rotational constants A, B, C (GHz): 3.60886, 1.51886, 1.48659
Dipole moment mu (Debye): 4.5511
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 925.1697
Zero-point vibrational energy (Hartree): 0.125617
Internal energy at 0 K (Hartree): -437.798201
Internal energy at 298.15 K (Hartree): -437.791592
Enthalpy at 298.15 K (Hartree): -437.790647
Free energy at 298.15 K (Hartree): -437.828979
Heat capacity at 298.15 K (cal/mol K): 27.044
Atomization energy at 0 K (kcal/mol): -1570.4284962511
Atomization energy at 298.15 K (kcal/mol): -1580.501898228
Atomization enthalpy at 298.15 K (kcal/mol): -1589.391190722
Atomization free energy at 298.15 K (kcal/mol): -1459.9793821431