Molecule SMILES: CC1OCC1(C)NC=O
Rotational constants A, B, C (GHz): 3.08198, 1.12596, 1.0484
Dipole moment mu (Debye): 3.6707
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1239.8049
Zero-point vibrational energy (Hartree): 0.169136
Internal energy at 0 K (Hartree): -440.297616
Internal energy at 298.15 K (Hartree): -440.287824
Enthalpy at 298.15 K (Hartree): -440.28688
Free energy at 298.15 K (Hartree): -440.332454
Heat capacity at 298.15 K (cal/mol K): 35.513
Atomization energy at 0 K (kcal/mol): -1883.1306636581
Atomization energy at 298.15 K (kcal/mol): -1894.760915464
Atomization enthalpy at 298.15 K (kcal/mol): -1906.022819487
Atomization free energy at 298.15 K (kcal/mol): -1748.4873125461