Molecule SMILES: CC1(COC1=N)NC=O
Rotational constants A, B, C (GHz): 2.96724, 1.21372, 1.14769
Dipole moment mu (Debye): 1.1058
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1130.345
Zero-point vibrational energy (Hartree): 0.135444
Internal energy at 0 K (Hartree): -455.168934
Internal energy at 298.15 K (Hartree): -455.160021
Enthalpy at 298.15 K (Hartree): -455.159077
Free energy at 298.15 K (Hartree): -455.202801
Heat capacity at 298.15 K (cal/mol K): 32.198
Atomization energy at 0 K (kcal/mol): -1654.11999909
Atomization energy at 298.15 K (kcal/mol): -1663.635545566
Atomization enthalpy at 298.15 K (kcal/mol): -1673.1184615741
Atomization free energy at 298.15 K (kcal/mol): -1538.6156724781