Molecule SMILES: CCC1=C(COC1=O)N
Rotational constants A, B, C (GHz): 2.02131, 1.68094, 0.98507
Dipole moment mu (Debye): 6.3082
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1204.1987
Zero-point vibrational energy (Hartree): 0.147986
Internal energy at 0 K (Hartree): -439.150895
Internal energy at 298.15 K (Hartree): -439.141834
Enthalpy at 298.15 K (Hartree): -439.14089
Free energy at 298.15 K (Hartree): -439.18502
Heat capacity at 298.15 K (cal/mol K): 33.314
Atomization energy at 0 K (kcal/mol): -1791.404535583
Atomization energy at 298.15 K (kcal/mol): -1801.7163909801
Atomization enthalpy at 298.15 K (kcal/mol): -1811.7923029931
Atomization free energy at 298.15 K (kcal/mol): -1669.684732326