Molecule SMILES: CCC1(C)COC(=N)O1
Rotational constants A, B, C (GHz): 2.53529, 1.32578, 1.14465
Dipole moment mu (Debye): 4.2701
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1189.9219
Zero-point vibrational energy (Hartree): 0.170422
Internal energy at 0 K (Hartree): -440.322645
Internal energy at 298.15 K (Hartree): -440.313452
Enthalpy at 298.15 K (Hartree): -440.312508
Free energy at 298.15 K (Hartree): -440.356665
Heat capacity at 298.15 K (cal/mol K): 34.325
Atomization energy at 0 K (kcal/mol): -1898.8365864191
Atomization energy at 298.15 K (kcal/mol): -1910.842716116
Atomization enthalpy at 298.15 K (kcal/mol): -1922.104620139
Atomization free energy at 298.15 K (kcal/mol): -1763.6799329451