Molecule SMILES: CC1=CCOC(=O)NC1
Rotational constants A, B, C (GHz): 3.4111, 1.23053, 0.95441
Dipole moment mu (Debye): 4.5681
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1224.5473
Zero-point vibrational energy (Hartree): 0.148803
Internal energy at 0 K (Hartree): -439.128125
Internal energy at 298.15 K (Hartree): -439.119591
Enthalpy at 298.15 K (Hartree): -439.118646
Free energy at 298.15 K (Hartree): -439.162009
Heat capacity at 298.15 K (cal/mol K): 31.484
Atomization energy at 0 K (kcal/mol): -1777.1161556531
Atomization energy at 298.15 K (kcal/mol): -1787.758708293
Atomization enthalpy at 298.15 K (kcal/mol): -1797.8339927971
Atomization free energy at 298.15 K (kcal/mol): -1655.245122727