Molecule SMILES: NC(=O)C1CC11COC1
Rotational constants A, B, C (GHz): 3.28108, 1.08732, 1.02787
Dipole moment mu (Debye): 4.2259
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1224.3871
Zero-point vibrational energy (Hartree): 0.147016
Internal energy at 0 K (Hartree): -439.082758
Internal energy at 298.15 K (Hartree): -439.073614
Enthalpy at 298.15 K (Hartree): -439.07267
Free energy at 298.15 K (Hartree): -439.117771
Heat capacity at 298.15 K (cal/mol K): 32.611
Atomization energy at 0 K (kcal/mol): -1748.6479548501
Atomization energy at 298.15 K (kcal/mol): -1758.9077270001
Atomization enthalpy at 298.15 K (kcal/mol): -1768.983639013
Atomization free energy at 298.15 K (kcal/mol): -1627.4853795851