Molecule SMILES: O=CC1COC2CC2N1
Rotational constants A, B, C (GHz): 3.66437, 1.18931, 0.99723
Dipole moment mu (Debye): 2.3731
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1179.2996
Zero-point vibrational energy (Hartree): 0.148219
Internal energy at 0 K (Hartree): -439.055851
Internal energy at 298.15 K (Hartree): -439.047832
Enthalpy at 298.15 K (Hartree): -439.046888
Free energy at 298.15 K (Hartree): -439.088831
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1731.7635701871
Atomization energy at 298.15 K (kcal/mol): -1742.7292899621
Atomization enthalpy at 298.15 K (kcal/mol): -1752.8052019751
Atomization free energy at 298.15 K (kcal/mol): -1609.3252691251