Molecule SMILES: CC1(C)NC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.55764, 1.50575, 1.19251
Dipole moment mu (Debye): 3.5107
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1080.1628
Zero-point vibrational energy (Hartree): 0.135466
Internal energy at 0 K (Hartree): -455.221676
Internal energy at 298.15 K (Hartree): -455.212823
Enthalpy at 298.15 K (Hartree): -455.211879
Free energy at 298.15 K (Hartree): -455.255932
Heat capacity at 298.15 K (cal/mol K): 32.659
Atomization energy at 0 K (kcal/mol): -1687.216078768
Atomization energy at 298.15 K (kcal/mol): -1696.7692757841
Atomization enthalpy at 298.15 K (kcal/mol): -1706.252191792
Atomization free energy at 298.15 K (kcal/mol): -1571.955853157