Molecule SMILES: CCC1N=COC11CC1
Rotational constants A, B, C (GHz): 2.5599, 1.43179, 1.03892
Dipole moment mu (Debye): 1.5456
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1210.1079
Zero-point vibrational energy (Hartree): 0.171139
Internal energy at 0 K (Hartree): -403.154189
Internal energy at 298.15 K (Hartree): -403.145539
Enthalpy at 298.15 K (Hartree): -403.144594
Free energy at 298.15 K (Hartree): -403.188069
Heat capacity at 298.15 K (cal/mol K): 32.704
Atomization energy at 0 K (kcal/mol): -1929.804783078
Atomization energy at 298.15 K (kcal/mol): -1942.152277671
Atomization enthalpy at 298.15 K (kcal/mol): -1953.413554185
Atomization free energy at 298.15 K (kcal/mol): -1794.816302016