Molecule SMILES: O=CN1C2C3OCC1C23
Rotational constants A, B, C (GHz): 3.20009, 1.69977, 1.4705
Dipole moment mu (Debye): 4.0069
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 907.8364
Zero-point vibrational energy (Hartree): 0.12612
Internal energy at 0 K (Hartree): -437.859259
Internal energy at 298.15 K (Hartree): -437.852614
Enthalpy at 298.15 K (Hartree): -437.85167
Free energy at 298.15 K (Hartree): -437.890409
Heat capacity at 298.15 K (cal/mol K): 26.183
Atomization energy at 0 K (kcal/mol): -1608.742940773
Atomization energy at 298.15 K (kcal/mol): -1618.793752426
Atomization enthalpy at 298.15 K (kcal/mol): -1627.683672429
Atomization free energy at 298.15 K (kcal/mol): -1498.527260013