Molecule SMILES: CC1C2COC1C(=O)N2
Rotational constants A, B, C (GHz): 2.98628, 1.49811, 1.456
Dipole moment mu (Debye): 4.3663
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 990.2823
Zero-point vibrational energy (Hartree): 0.150116
Internal energy at 0 K (Hartree): -439.121295
Internal energy at 298.15 K (Hartree): -439.11389
Enthalpy at 298.15 K (Hartree): -439.112946
Free energy at 298.15 K (Hartree): -439.152834
Heat capacity at 298.15 K (cal/mol K): 29.515
Atomization energy at 0 K (kcal/mol): -1772.8302691831
Atomization energy at 298.15 K (kcal/mol): -1784.1812794841
Atomization enthalpy at 298.15 K (kcal/mol): -1794.2571914971
Atomization free energy at 298.15 K (kcal/mol): -1649.487727652