Molecule SMILES: COCC1C2C3C1CN23
Rotational constants A, B, C (GHz): 4.95142, 0.94122, 0.88804
Dipole moment mu (Debye): 2.0366
Isotropic polarizability alpha (Bohr^3): 79.0
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1370.1379
Zero-point vibrational energy (Hartree): 0.171445
Internal energy at 0 K (Hartree): -403.061545
Internal energy at 298.15 K (Hartree): -403.053363
Enthalpy at 298.15 K (Hartree): -403.052419
Free energy at 298.15 K (Hartree): -403.094825
Heat capacity at 298.15 K (cal/mol K): 30.914
Atomization energy at 0 K (kcal/mol): -1871.6698392821
Atomization energy at 298.15 K (kcal/mol): -1884.3110080871
Atomization enthalpy at 298.15 K (kcal/mol): -1895.57291211
Atomization free energy at 298.15 K (kcal/mol): -1736.3048528201