Molecule SMILES: CCC1(COC1)NC=O
Rotational constants A, B, C (GHz): 2.13417, 1.45565, 1.04121
Dipole moment mu (Debye): 4.7919
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1218.4214
Zero-point vibrational energy (Hartree): 0.170403
Internal energy at 0 K (Hartree): -440.28852
Internal energy at 298.15 K (Hartree): -440.279088
Enthalpy at 298.15 K (Hartree): -440.278144
Free energy at 298.15 K (Hartree): -440.322881
Heat capacity at 298.15 K (cal/mol K): 34.415
Atomization energy at 0 K (kcal/mol): -1877.4228417941
Atomization energy at 298.15 K (kcal/mol): -1889.27899684
Atomization enthalpy at 298.15 K (kcal/mol): -1900.540900863
Atomization free energy at 298.15 K (kcal/mol): -1742.480168889