Molecule SMILES: O=CC1OC11C2CC1N2
Rotational constants A, B, C (GHz): 3.95157, 1.12322, 1.01365
Dipole moment mu (Debye): 1.4984
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1164.3009
Zero-point vibrational energy (Hartree): 0.123652
Internal energy at 0 K (Hartree): -437.788057
Internal energy at 298.15 K (Hartree): -437.780597
Enthalpy at 298.15 K (Hartree): -437.779653
Free energy at 298.15 K (Hartree): -437.820412
Heat capacity at 298.15 K (cal/mol K): 28.265
Atomization energy at 0 K (kcal/mol): -1564.0630449551
Atomization energy at 298.15 K (kcal/mol): -1573.602436773
Atomization enthalpy at 298.15 K (kcal/mol): -1582.492356776
Atomization free energy at 298.15 K (kcal/mol): -1454.60351254