Molecule SMILES: CC1(C)OCC1NC=O
Rotational constants A, B, C (GHz): 2.61507, 1.09116, 1.01362
Dipole moment mu (Debye): 2.7535
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1292.9349
Zero-point vibrational energy (Hartree): 0.169152
Internal energy at 0 K (Hartree): -440.302432
Internal energy at 298.15 K (Hartree): -440.292605
Enthalpy at 298.15 K (Hartree): -440.291661
Free energy at 298.15 K (Hartree): -440.338114
Heat capacity at 298.15 K (cal/mol K): 35.486
Atomization energy at 0 K (kcal/mol): -1886.1527470021
Atomization energy at 298.15 K (kcal/mol): -1897.761035993
Atomization enthalpy at 298.15 K (kcal/mol): -1909.022940016
Atomization free energy at 298.15 K (kcal/mol): -1752.0390134861