Molecule SMILES: CC(=O)C1(COC1)NC
Rotational constants A, B, C (GHz): 1.94201, 1.54589, 1.20496
Dipole moment mu (Debye): 3.6877
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1161.2332
Zero-point vibrational energy (Hartree): 0.16867
Internal energy at 0 K (Hartree): -440.262283
Internal energy at 298.15 K (Hartree): -440.252253
Enthalpy at 298.15 K (Hartree): -440.251309
Free energy at 298.15 K (Hartree): -440.297834
Heat capacity at 298.15 K (cal/mol K): 35.54
Atomization energy at 0 K (kcal/mol): -1860.9588881611
Atomization energy at 298.15 K (kcal/mol): -1872.439792825
Atomization enthalpy at 298.15 K (kcal/mol): -1883.701696848
Atomization free energy at 298.15 K (kcal/mol): -1726.762950966