Molecule SMILES: CC1(N)COCOC1=O
Rotational constants A, B, C (GHz): 2.27532, 1.76668, 1.27388
Dipole moment mu (Debye): 2.534
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1034.3406
Zero-point vibrational energy (Hartree): 0.148378
Internal energy at 0 K (Hartree): -476.251719
Internal energy at 298.15 K (Hartree): -476.243142
Enthalpy at 298.15 K (Hartree): -476.242198
Free energy at 298.15 K (Hartree): -476.28477
Heat capacity at 298.15 K (cal/mol K): 32.395
Atomization energy at 0 K (kcal/mol): -1717.996650236
Atomization energy at 298.15 K (kcal/mol): -1728.61159248
Atomization enthalpy at 298.15 K (kcal/mol): -1738.687504493
Atomization free energy at 298.15 K (kcal/mol): -1595.346878641