Molecule SMILES: CCC1(COC1=O)NC
Rotational constants A, B, C (GHz): 1.81052, 1.56468, 1.30471
Dipole moment mu (Debye): 3.2414
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1152.5768
Zero-point vibrational energy (Hartree): 0.170109
Internal energy at 0 K (Hartree): -440.301511
Internal energy at 298.15 K (Hartree): -440.291775
Enthalpy at 298.15 K (Hartree): -440.290831
Free energy at 298.15 K (Hartree): -440.33612
Heat capacity at 298.15 K (cal/mol K): 35.222
Atomization energy at 0 K (kcal/mol): -1885.5748112131
Atomization energy at 298.15 K (kcal/mol): -1897.240203523
Atomization enthalpy at 298.15 K (kcal/mol): -1908.5021075461
Atomization free energy at 298.15 K (kcal/mol): -1750.78776054